A method for automatically constructing a CSM vulcanization cross-linking structure model based on all-atom simulation

Abstract

The application discloses a CSM vulcanization cross-linking structure model automatic construction method based on full-atom simulation and belongs to the technical field of molecular simulation and rubber vulcanization modeling. The method realizes automatic identification of reaction atoms of sulfonic acid groups and zinc oxide clusters in chlorosulfonated polyethylene, iterative search of cross-linking radius, screening of Zn center double-arm bridging, construction of sulfonate-zinc coordination bond, separation of primary oxygen from ZnO clusters, generation of water molecule byproducts and closure of residual ZnO clusters in the Materials Studio software environment through cooperation of Perl scripts and graphical interface files. The method can avoid problems such as single-arm cross-linking, abnormal coordination number of Zn atoms, free hydroxyl and hydrogen, missing reaction atom labeling and the like which are prone to occur in traditional manual modeling, and realizes automatic, repeatable and efficient construction of a full-atom model of chlorosulfonated polyethylene rubber (CSM) / zinc oxide (ZnO) vulcanization cross-linking by inputting force field, charge method, cross-linking degree, reaction radius and byproduct processing parameters through a GUI interface.

Description

Technical Field

[0001] This invention belongs to the field of molecular simulation technology, specifically relating to an automatic construction method for CSM sulfur crosslinking structure model based on all-atom simulation. Background Technology

[0002] Chlorosulfonated polyethylene rubber (CSM) possesses excellent weather resistance, ozone resistance, chemical resistance, and heat resistance, making it widely used in sealing, corrosion protection, cable sheathing, and functional composite materials. Zinc oxide (ZnO) is often used as an important inorganic component in the chlorosulfonated polyethylene vulcanization system. It can react with sulfur-containing and oxygen-containing groups on the polymer chain to form cross-linked structures with ionic or coordinate bond characteristics.

[0003] In all-atom molecular simulations, directly constructing a chlorosulfonated polyethylene / zinc oxide crosslinking model through manual bonding typically presents the following problems: First, the number of reacting atoms is large and their spatial distribution is complex, making manual searching and bonding inefficient. Second, it easily leads to the formation of single-arm structures with only one sulfonic acid group, which cannot represent the actual R-SO2-O-Zn-O-SO2-R type bridging crosslinking. Third, zinc atoms retain too many original Zn-O connections after the new crosslinking bonds are established, which may lead to abnormal Zn coordination numbers. Fourth, if the hydrogen detached from the sulfonic acid group and the oxygen detached from the ZnO cluster are not properly handled, non-physical byproducts such as free -OH and -H will be formed in the system.

[0004] Therefore, there is a need for a CSM / ZnO sulfurization crosslinking modeling method that can automatically identify reacting atoms in a full-atom model, constrain real two-arm bridging reactions, automatically handle ZnO cluster bond breaking and water molecule byproducts, and achieve repeatable operation through a graphical parameter interface.

[0005] Currently, there are no publicly available reports of a method for modeling chlorosulfonated polyethylene / zinc oxide vulcanization crosslinking that can be repeatedly run through a graphical parameter interface within a molecular simulation software platform. Summary of the Invention

[0006] The technical problem to be solved by this invention is to provide an automatic construction method for CSM / ZnO sulfurized crosslinking structure based on whole-atom simulation, which solves the problems of unrealistic crosslinking structure, unbalanced Zn atom coordination, incomplete by-product processing, reliance on manual reaction atom labeling, and inconvenient parameter input in the existing molecular simulation modeling process.

[0007] (1) To solve the above technical problems, the present invention adopts the following technical solution: a full atomic model containing CSM segments and ZnO clusters is established in Materials Studio software. By writing CSM / ZnO crosslinking scripts and interface GUI files, the currently active document can be read in Materials Studio software, and the sulfur atom of sulfonic acid group and zinc oxide zinc atom can be automatically identified. The reactive nearest neighbor is searched within the gradually increasing reaction radius. It is required that two sulfonic acid group-zinc crosslinking bonds must be formed in the same zinc center before crosslinking is accepted. After crosslinking is formed, the native Zn-O bond in the corresponding ZnO cluster is broken, and the hydrogen detached from the two sulfonic acid groups is transferred to the detached oxygen atom to form explicit water molecules. Then, the remaining ZnO clusters are closed, and the possible residual free hydroxyl groups and hydrogen are paired again to form water. Finally, the CSM sulfurized crosslinking structure model is output to achieve the purpose of the present invention.

[0008] This invention relates to an automatic construction method for CSM sulfur crosslinking structure model based on all-atom simulation, the operation steps of which are as follows:

[0009] (2) Construct a CSM / ZnO composite all-atom unit cell model; (3) Write CSM / ZnO crosslinking script The CSM / ZnO crosslinking script can: read the CSM / ZnO composite all-atom unit cell model file constructed in step (1); traverse the atoms in the CSM / ZnO composite all-atom unit cell model and automatically identify the reaction atoms; set the calculation parameters for force field, charge method, temperature, pressure, and time step; and periodically adjust the electrostatic summation method according to the system to scan all atoms. The reaction radius is gradually increased from the minimum to the maximum; the maximum number of iterations is set under the same reaction radius; candidate contact pairs near R1 and R2 within the reaction radius are searched and calculated; the actual bonding oxygen atoms in the candidate contact pairs are specified; the native Zn-O bonds in the ZnO cluster are broken; sulfonate-zinc crosslinking bonds are created; the number of sulfonate-zinc crosslinking bonds generated in the same R2 is updated and counted; the target crosslinking structure is generated; the degree of crosslinking is calculated; the number of target crosslinking structures is updated and the degree of crosslinking is counted; it is determined whether the target degree of crosslinking has been reached. If yes, the generation of the target crosslinking structure ends; if no, it proceeds to the next reaction radius, continues to create sulfonate-zinc crosslinking bonds, and generates the target crosslinking structure; a native Zn-O oxygen atom is selected as the oxygen source for water molecules, the original connection between the oxygen atom and the zinc center is broken, and the acidic hydrogen from the two sulfonic acid groups is transferred to the oxygen atom to form an explicit H2O molecule; the residual free -OH and -H in the CSM / ZnO composite all-atom unit cell model are searched, and when the distance between them is less than the maximum closing distance threshold of hydroxyl and hydrogen, they are automatically paired to generate water molecules; the CSM crosslinking structure model is output. (4) Write the GUI file The GUI file is used to integrate the CSM / ZnO crosslinking script written in step (2) into the Materials Studio software interface in the form of graphical commands; (5) The Materials Studio software loads the cross-linking script and the interface GUI file; (6) Automatically identify reaction sites in the CSM / ZnO composite whole-atom unit cell model using the loaded CSM / ZnO crosslinking script and interface GUI file. In the Materials Studio software, a GUI interface is created, and the CSM / ZnO crosslinking script is used to traverse the atoms in the CSM / ZnO composite all-atom unit cell model. The sulfur atoms in the sulfonic acid group that satisfy the SOH structure are identified and marked as R1, and the zinc atoms in the ZnO clusters are identified and marked as R2. (7) Complete the generation of all target cross-linked structures in the CSM / ZnO composite all-atom unit cell model. Using a GUI interface and a CSM / ZnO crosslinking script, sulfonate-zinc crosslinking bonds are created by establishing an O-Zn connection between the hydroxyl oxygen linked to R1 and R2; based on the created sulfonate-zinc crosslinking bonds, the generation of all target crosslinking structures in the CSM / ZnO composite all-atom unit cell model is completed. The target cross-linking structure is a two-arm structure; (8) The formation of water molecule byproducts Using the CSM / ZnO crosslinking script, an oxygen atom in a broken native Zn-O bond is combined with two acidic hydrogen atoms that have lost sulfonic acid groups to form an explicit water molecule. (9) Close the free bonds in the remaining ZnO clusters Using the CSM / ZnO crosslinking script, based on the bonding distance of Zn-O, search for adjacent Zn / O atom pairs in the remaining ZnO clusters after the oxygen of the water molecules formed in step (7) is removed, establish new Zn-O connections, and close the free bonds in the remaining ZnO clusters; (10) Output of CSM vulcanization crosslinking structure model Materials Studio software outputs a CSM cross-linked structure model consisting of the target cross-linked structure, the remaining ZnO clusters, and water molecules.

[0010] Preferably, before the output of the CSM sulfurized crosslinking structure model (10), a step of processing free hydroxyl and hydrogen is also included, specifically: based on the bonding distance of HOH, the maximum closing distance threshold of hydroxyl and hydrogen is set in the CSM / ZnO crosslinking script; the CSM / ZnO crosslinking script searches for the remaining free -OH and -H in the CSM / ZnO composite all-atom unit cell model, and when the distance between the two is less than the maximum closing distance threshold of hydroxyl and hydrogen, they are automatically paired to generate water molecules.

[0011] Preferably, the construction of the CSM / ZnO composite all-atom unit cell model is obtained by placing the constructed sulfonic acid-containing CSM segments and ZnO clusters in the same periodic unit cell and then performing geometric optimization.

[0012] Preferably, in step (6), the CSM / ZnO crosslinking script uses the statements `return FALSE unless ($atom->ElementSymbol eq "S");return FALSE unless (AttachedElementCount($atom, "O")>=3);my ($ohO, $ohH) = findSulfonicAcidOH($atom); return FALSE unless (defined$ohO and defined $ohH); return TRUE;` and `return FALSE unless ($atom->ElementSymbol eq "Zn"); return TRUE` to traverse the atoms in the CSM / ZnO composite all-atom unit cell model, `my $monomerReactiveAtom = "R1";` and `my $xlinkerReactiveAtom = "R2"` to identify sulfur atoms in sulfonic acid groups that satisfy the SOH structure and label them as R1, and to identify zinc atoms in ZnO clusters and label them as R2.

[0013] Preferably, in step (7), the step of generating the target cross-linked structure is as follows: Set the minimum reaction radius, maximum reaction radius, increment of reaction radius each time, target crosslinking degree, and number of executions for each radius in the GUI interface; Starting from the minimum reaction radius, the CSM / ZnO crosslinking script searches for candidate contact pairs of R1 and R2 within the reaction radius. It then establishes an O-Zn connection between the hydroxyl oxygen bond connected to R1 and R2 in the candidate contact pairs, creating a sulfonate-zinc crosslinking bond. The CSM / ZnO crosslinking script updates and counts the number of newly generated sulfonate-zinc crosslinking bonds for the same R2, and generates the target crosslinking structure only when two sulfonate-zinc crosslinking bonds correspond to the same R2. After cross-linking is completed, update the number and degree of cross-linking of the target cross-linked structures; based on the target degree of cross-linking or the maximum reaction radius, complete the generation of all target cross-linked structures in the CSM / ZnO composite all-atom unit cell model.

[0014] Preferably, in step (8), the water molecule byproduct generation step is as follows: set the OH bond length and HOH angle in the CSM / ZnO crosslinking script, select an oxygen atom whose original Zn-O bond has been broken as the oxygen source for water molecules, and transfer the acidic hydrogen that has been removed from the two sulfonic acid groups to the oxygen atom to form explicit water molecules.

[0015] Preferably, in step (9), the step of closing the free bonds in the remaining ZnO clusters is as follows: based on the bonding distance of Zn-O, the maximum closure distance threshold is set in the CSM / ZnO crosslinking script using the MaxZincOxideClosureDistance statement; after the oxygen of the water molecules is removed, the remaining ZnO clusters are searched for adjacent Zn / O atom pairs using the statement my $closureBond =nearestRemainingZnOClosure($doc1, $waterO, \@otherNativeO, \@deletedWaterOBonds, $test), and when the distance is less than the maximum closure distance threshold, a new Zn-O connection is established using the statement eval { $closureBond = $doc1->CreateBond($bestZn, $bestO, "Single", ([Name =>"ZnO-closure"]));}, thereby closing the free bonds in the remaining ZnO clusters.

[0016] Beneficial effects 1. It can automatically generate R-SO2-O-Zn-O-SO2-R type double-arm crosslinked structure, avoiding single-arm non-target structures with only one sulfonic acid group connecting the zinc center.

[0017] 2. It can break the native Zn-O bonds that are replaced in the ZnO clusters after cross-linking, reducing the problems of abnormal zinc atom coordination number and unreasonable local chemical environment.

[0018] 3. It can combine the acidic hydrogen atoms that have detached from the two sulfonic acid groups with the oxygen atoms that have detached from the ZnO cluster to form explicit water molecules, which is more consistent with the characteristics of by-products in the condensation / coordination crosslinking process.

[0019] 4. It can automatically close the remaining ZnO clusters, so that the dehydrated zinc oxide clusters can continue to maintain connectivity and participate in subsequent cross-linking reactions.

[0020] 5. The system can control parameters such as force field, charge method, degree of crosslinking, reaction radius, number of reaction iterations, water molecule generation, and relaxation steps through a GUI interface, thereby improving the repeatability and ease of use of the calculation process. Attached Figure Description

[0021] Figure 1This is a flowchart of the automatic construction method for cross-linked structures according to the present invention.

[0022] Figure 2 This is a schematic diagram of the graphical parameter input interface of the present invention. Detailed Implementation

[0023] The present invention will be further described in detail below with reference to the accompanying drawings and specific embodiments. The following embodiments are only used to illustrate the technical solutions of the present invention and are not intended to limit the scope of protection of the claims of the present invention.

[0024] The CSM / ZnO crosslinking reaction equation of this invention is shown in equation (1): (1) In the formula, R-alkyl.

[0025] Example 1 like Figure 1 As shown, the steps for automatically crosslinking a fully atomic model of chlorosulfonated polyethylene rubber (CSM) / zinc oxide (ZnO) in this embodiment are as follows: Step 1: Constructing a CSM / ZnO composite all-atom unit cell model Models of CSM segments and ZnO clusters containing sulfonic acid groups were constructed using Materials Studio software. The constructed CSM segments and ZnO clusters were placed in the same periodic unit cell, and a CSM / ZnO composite all-atom unit cell model was obtained through geometric optimization.

[0026] Step 2: Write the CSM / ZnO crosslinking script A CSM / ZnO crosslinking script was written using the Perl language and named SulfonylChloride-ZnO.pl. The script includes the statement `my $xsdDocName = "csm-OH"` to read the CSM / ZnO composite all-atom unit cell model file constructed in step 1; the statement `foreach my $atom (@{$doc->UnitCell->Atoms})` to iterate through the atoms in the CSM / ZnO composite all-atom unit cell model; and the statements `return FALSE unless ($atom->ElementSymbol eq "S");return FALSE unless (AttachedElementCount($atom, "O")>= 3);my ($ohO, $ohH) =findSulfonicAcidOH($atom); return FALSE unless (defined $ohO and defined $ohH); return TRUE;` and `return FALSE unless ($atom->ElementSymbol eq "Zn");return TRUE` to automatically identify reaction atoms; and the statements `CurrentForcefield => $forcefield`, `NonPeriodicElectrostaticSummationMethod => $chargeMethod`, and `Temperature`. =>$xlinkTemperature, Pressure =>$xlinkPressure, TimeStep =>$timeStep are used to set the calculation parameters for force field, charge method, temperature, pressure, and time step, respectively; $totalMonomerAtoms, $reactiveMonomerAtoms, and $reactiveXLinkerAtoms statements are written to adjust the electrostatic summation method according to the system's periodicity and scan all atoms; Tools->BondCalculation->ChangeSetting([DistanceCriterionMode=>”Absolute”,ExclusionMode=>”Set”,MaxAbsoluteDistance=>$distance]);The statement `my $closeContacts = $doc1->CalculateCloseContacts` calculates candidate contact pairs near R1 and R2 within the reaction radius; the statement `prepareSulfonylZnOReactiveAtoms` specifies the hydroxyl oxygen atom connected to R1 in the candidate contact pair as the actual bonding oxygen atom; the statement `$targetbond->Delete` breaks the native Zn-O bond in the ZnO cluster; the statement `my $numBonds = createNewXlinks($doc, $RxnRadius)` establishes O-Zn connections between R1 and the zinc center of R2 in the candidate contact pair, creating sulfonate-zinc crosslinks; the statement `sub countSulfonylArmsOnZn{ my $zn = shift;return countSulfonateOArmsOnZn($zn);}` updates and counts the number of newly formed sulfonate-zinc crosslinks for the same R2; and the statement `for (my $RxnRadius = $MinRxnRadius; $RxnRadius<= $MaxRxnRadius;` updates the count of newly formed sulfonate-zinc crosslinks for the same R2. The expression `$RxnRadius += $StepRxnRadius` is used to increment the reaction radius `$RxnRadius` from `$MinRxnRadius` to `$MaxRxnRadius`; the expression `for (my $iteration = 1; $iteration<= $IterationsPerRadius; $iteration++)` is used to indicate the maximum number of iterations `$IterationsPerRadius` for the same reaction radius; and the expression `my $numBonds = createNewXlinks($doc, $RxnRadius)` is used to indicate the maximum number of iterations for the same reaction radius;The statement `$conversion = calculateConversion($doc)` is used to update the number of target cross-linked structures and count the degree of cross-linking; `last if ($conversion>= $conversionTarget)` means that if the target degree of cross-linking is reached, the generation of the target cross-linked structure ends; `last if ($conversion>= $conversionTarget)` means that if the target degree of cross-linking is not reached, the next reaction radius is entered, the creation of sulfonate-zinc cross-linking bonds continues, and the target cross-linked structure is generated; the statements `my @nativeO = nativeZnOOxygensOnZn($zn)` and `my $waterO = $nativeO[O]` are used to select a native Zn-O oxygen atom as the oxygen source for water molecules, and the statement `my @deletedWaterOBonds =deleteAllZnBondsOnOxygen($waterO, $test)` is used to break the original connection between the oxygen atom and the zinc center; the statements `my $transferredOHBondLength` and `my $waterHOHAngleDegrees` are used to set the OH bond length and HOH angle; the statement `placeWaterHydrogens($waterO, $acidHs[0],` is used to set the OH bond length and HOH angle. $acidHs[1]) is used to transfer the acidic hydrogen that has been removed from the two sulfonic acid groups to the oxygen atom, thereby forming an explicit H2O molecule; write my @oh =freeHydroxylOxygens($doc1) and my @h = freeHydrogens($doc1) statements to search for the remaining free -OH and -H in the CSM / ZnO composite all-atom unit cell model; write CreateBond($oxygen, $bestH, "Single", ([Name =>"water-OH"])) statements to automatically pair and generate water molecules; write MaxZincOxideClosureDistance statements to set the maximum closure distance threshold of Zn-O; write my $closureBond =nearestRemainingZnOClosure($doc1, $waterO, \@otherNativeO, \@deletedWaterOBonds, $test) statements to search for adjacent Zn / O atom pairs; write eval { $closureBond= $doc1->CreateBond($bestZn, $bestO, "Single", ([Name =>"ZnO-closure"]));The `$maxFreeOHHydrogenPairDistance` statement is used to establish new Zn-O links; the `my @oh = freeHydroxylOxygens($doc1)` and `my @h = freeHydrogens($doc1)` statements are used to search for residual free -OH and -H in the CSM / ZnO composite all-atom unit cell model; the `$doc->Name = $rootName."_final"` statement is used to output the CSM crosslinked structure model composed of the target crosslinked structure, the remaining ZnO clusters, and water molecules.

[0027] Step 3: Write the GUI file GUI files can use a GUI integration description language to integrate a specified Perl script (SulfonylChloride-ZnO.pl) into the Materials Studio software interface as a graphical command. (Writing...) <item name="cmdCSMZnO" text="Chlorosulfonated Polyethylene-Zinc Oxide" tooltip="Chlorosulfonated polyethylene and zinc oxide crosslinking" ... type="Command">This is used to define GUI commands; `CATEGORY="RunScriptOnScopeOnServer" CATEGORYDATA="library: / / My%20Favorites / SulfonylChloride-ZnO.pl"` is used to connect to the background Perl script; `ENABLEMENTPROCESSOR="UserMenu:3dAtomisticDocument" DOCUMENTUSAGE="ActiveDocument"` is used to indicate that it is enabled only in 3D atomic structure documents; [The last part is incomplete and likely refers to writing code or instructions.] <menu name="menuContainer" owner="Container"> <popup name="User" location="Default" positional="No"> <popup name="Simulate" location="Default" positional="No"> <menuitem NAME="cmdCSMZnO" LOCATION="Default" POSITIONAL="No"> < / popup> < / popup> < / menu> This is used to place GUI files in the User → Simulate menu path; (This is used for writing...) <option NAME="Forcefield" DATATYPE="String" DEFAULTVALUE="COMPASSIII">< / option> <option NAME="ChargeMethod" DATATYPE="String" DEFAULTVALUE="Atom based">< / option> <option NAME="Conversion" DATATYPE="Integer" DEFAULTVALUE="100">< / option> <option NAME="MinRxnRadius" DATATYPE="Float" DEFAULTVALUE="4">< / option> <option NAME="MaxRxnRadius" DATATYPE="Float" DEFAULTVALUE="20">< / option> <option NAME="StepRxnRadius" DATATYPE="Float" DEFAULTVALUE="1">< / option> <option NAME="Iterations_per_Radius" DATATYPE="Integer" DEFAULTVALUE="5">< / option> <option NAME="Temperature" DATATYPE="Float" DEFAULTVALUE="298">< / option> <option NAME="Ensemble" DATATYPE="String" DEFAULTVALUE="NVT">< / option> <option NAME="Use_Molecules" DATATYPE="Boolean" DEFAULTVALUE="No">< / option> The `<parameter>` directive is used to declare GUI-tunable parameters that will be passed to the Perl script by the Materials Studio script runner. The `GetOptions(%Arg,"Forcefield=s","Conversion=i", "MinRxnRadius=f", "MaxRxnRadius=f","StepRxnRadius=f", "Iterations_per_Radius=i", "ChargeMethod=s", "Temperature=f", "Use_Molecules=s", "Ensemble=s)` directive indicates that the Perl script receives GUI parameters. The `$forcefield = $Arg{Forcefield} if (exists $Arg{Forcefield}); $chargeMethod = $Arg{ChargeMethod} if (exists $Arg{ChargeMethod}); $conversionTarget = $Arg{Conversion} if (exists $Arg{Conversion})` directive indicates that values ​​are assigned to internal script variables using similar statements.

[0028] Step 4: Load the crosslinking script and GUI file into Materials Studio software.

[0029] First pass <menuitem NAME="cmdSulfonylChloride-ZnO" LOCATION="Default" POSITIONAL="No"> Register the GUI file to the user menu, then place the written CSM / ZnO crosslinking script in the Materials Studio script library path to create the GUI interface in the Materials Studio software. At runtime, select Chlorosulfonated Polyethylene-Zinc from the user menu. The Oxide command, displayed in the GUI, includes parameters such as Forcefield, ChargeMethod, Conversion, MinRxnRadius (minimum reaction radius), MaxRxnRadius (maximum reaction radius), StepRxnRadius (increase in reaction radius), Iterations_per_Radius (number of iterations), Temperature, Ensemble, AutoLabelReactiveAtoms (automatic identification of reactant atoms), MaxZincOxideClosureDistance (maximum Zn-O distance threshold), PairFreeHydroxylAndHydrogen (-OH and H pairing), MaxFreeHydroxylHydrogenPairDistance (maximum pairing distance between -OH and H), PreCrosslinkGeometryOptimizationSteps (number of geometry optimization steps before crosslinking), PostBridgeGeometryOptimizationSteps (number of geometry optimization steps after crosslinking), and BetweenRadiusGeometryOptimizationSteps (number of geometry optimization steps after reaction radius change). Figure 2 As shown.

[0030] Step 5: Automatically identify the reacting atoms in the CSM / ZnO composite all-atom unit cell model using the loaded CSM / ZnO crosslinking script and GUI file. In the Materials Studio software, in the GUI interface, check the AutoLabelReactiveAtoms parameter and click Run. The CSM / ZnO crosslinking script uses the statements `return FALSE unless ($atom->ElementSymbol eq "S");return FALSE unless (AttachedElementCount($atom, "O")>= 3);my ($ohO, $ohH) = findSulfonicAcidOH($atom); return FALSE unless (defined $ohO and defined $ohH); return TRUE;` and `return FALSE unless ($atom->ElementSymbol eq "Zn"); return TRUE` to traverse the atoms in the CSM / ZnO composite all-atom unit cell model. `my $monomerReactiveAtom = "R1";` and `my $xlinkerReactiveAtom = "R2"` identify sulfur atoms in sulfonic acid groups that satisfy the SOH structure and label them as R1, and identify zinc atoms in ZnO clusters and label them as R2. This step reduces the workload of manually naming reaction atoms and avoids cross-linking failures due to missing labels.

[0031] Step 6: Complete the generation of all target cross-linked structures in the CSM / ZnO composite all-atom unit cell model. On the GUI interface, set the minimum reaction radius MinRxnRadius to 4, the maximum reaction radius MaxRxnRadius to 20, the stepRxnRadius to 1 for each increase in reaction radius, the target crosslinking degree to 100%, and the Iterations_per_Radiu to 5 times per radius.

[0032] Based on the minimum reaction radius MinRxnRadius, the CSM / ZnO crosslinking script begins by calculating candidate contact pairs near R1 and R2 within the reaction radius using the statement Tools->BondCalculation->ChangeSetting([DistanceCriterionMode=>”Absolute”,ExclusionMode=>”Set”,MaxAbsoluteDistance=>$distance]);my $closeContacts = $doc1->CalculateCloseContacts. The script then specifies the hydroxyl oxygen atom connected to R1 in the candidate contact pair as the actual bonding oxygen atom using the prepareSulfonylZnOReactiveAtoms statement. It breaks the native Zn-O bonds in the ZnO cluster using the $targetbond->Delete statement, and establishes O-Zn connections between the ZnO cluster and the R2 zinc center in the candidate contact pair using the my $numBonds statement, creating sulfonate-zinc crosslinking bonds. Finally, it uses subcountSulfonylArmsOnZn{ my $zn = shift;return countSulfonateOArmsOnZn($zn); The statement updates and counts the number of newly generated sulfonate-zinc crosslinks in the same R2, and only accepts the candidate reaction group and generates the target crosslink structure if the same R2 can create two sulfonate-zinc crosslinks, thereby avoiding the formation of incomplete single-arm structures.

[0033] After crosslinking is complete, the number and degree of crosslinking of the target crosslinked structures are updated using `my $numBonds = createNewXlinks($doc, $RxnRadius);` and `$conversion = calculateConversion($doc)`. If the degree of crosslinking does not reach the target degree, the software automatically increases the reaction radius by 1 based on the set `StepRxnRadius`, repeating the above steps until the target degree of crosslinking or the maximum reaction radius `MaxRxnRadius` is reached, thus completing the generation of all target crosslinked structures in the CSM / ZnO composite all-atom unit cell model.

[0034] The more times the reaction is executed at each reaction radius, the higher the probability of matching of spatially reachable reaction atoms. In this embodiment, it is executed 5 times.

[0035] Step 7: Generation of water molecule byproducts In the CSM / ZnO crosslinking script, the OH bond length is set to 0.98 angstroms and the HOH angle is set to 104.5 degrees using the statements my $transferredOHBondLength = 0.98 and my $waterHOHAngleDegrees = 104.5. In the ZnO cluster, the CSM / ZnO crosslinking script selects an oxygen atom with a broken native Zn-O bond as the oxygen source for water molecules using the statements my @nativeO and my $waterO. The original connection between the oxygen atom and the zinc center in the ZnO cluster is broken using the statement my @deletedWaterOBonds. The acidic hydrogen that has been removed from the two sulfonic acid groups is transferred to the oxygen atom using the statement placeWaterHydrogens($waterO, $acidHs[0], $acidHs[1]), thereby forming an explicit H2O molecule.

[0036] Step 8: Close the free bonds in the remaining ZnO clusters Based on the bonding distance between Zn and O, the maximum closure distance threshold is set to 3 in the CSM / ZnO crosslinking script using MaxZincOxideClosureDistance=3. After the oxygen that forms water molecules is removed, the statement `my $closureBond = nearestRemainingZnOClosure($doc1, $waterO, \@otherNativeO, \@deletedWaterOBonds, $test)` searches for adjacent Zn / O atom pairs in the remaining ZnO clusters. If the distance is less than the maximum closure distance threshold, the statement `eval { $closureBond = $doc1->CreateBond($bestZn, $bestO, "Single", ([Name =>"ZnO-closure"]));}` is used to establish new Zn-O connections, closing the free bonds in the remaining ZnO clusters and enabling them to participate in subsequent crosslinking.

[0037] Step 9: Treat free hydroxyl groups and hydrogen Based on the bonding distance of HOH, the maximum closure distance threshold between hydroxyl and hydrogen is set to 1.8 in the CSM / ZnO crosslinking script using `my $maxFreeOHHydrogenPairDistance=1.8`. In the GUI interface, by checking `PairFreeHydroxylAndHydrogen`, the CSM / ZnO crosslinking script further searches for residual free -OH and -H in the CSM / ZnO composite all-atom unit cell model using the statements `my @oh =freeHydroxylOxygens($doc1)` and `my @h = freeHydrogens($doc1)`. When the distance between them is less than the maximum closure distance threshold between hydroxyl and hydrogen, the statement `CreateBond($oxygen, $bestH, "Single", ([Name =>"water-OH"]))` automatically pairs them to generate water molecules, thereby reducing non-physical free fragments.

[0038] Step 10: Output of CSM vulcanization crosslinking structure model After the calculation is complete, the script outputs the CSM cross-linked structure model consisting of the target cross-linked structure, the remaining ZnO clusters, and water molecules using the statement $doc->Name = $rootName."_final".

[0039] Compared with existing manual bonding methods for constructing CSM crosslinked structure models, this embodiment improves the efficiency of constructing CSM crosslinked models by 90%, does not form single-arm structures, and does not exhibit Zn coordination number anomalies.

[0040] Example 2 The automated crosslinking construction steps of the CSM / ZnO full-atom model in this embodiment are as follows: Step 1: Construct the initial all-atom model. Using Materials Studio software, construct a CSM segment containing -SO2Cl, convert -SO2Cl to sulfonic acid groups, and construct a ZnO cluster model. Place the CSM segment and ZnO cluster in the same periodic unit cell, and obtain the initial configuration through geometry optimization.

[0041] Step 2: Write the CSM / ZnO crosslinking script A CSM / ZnO crosslinking script was written using the Perl language and named SulfonylChloride-ZnO.pl. The script includes the statement `my $xsdDocName = "csm-OH"` to read the CSM / ZnO composite all-atom unit cell model file constructed in step 1; the statement `foreach my $atom (@{$doc->UnitCell->Atoms})` to iterate through the atoms in the CSM / ZnO composite all-atom unit cell model; and the statements `return FALSE unless ($atom->ElementSymbol eq "S");return FALSE unless (AttachedElementCount($atom, "O")>= 3);my ($ohO, $ohH) =findSulfonicAcidOH($atom); return FALSE unless (defined $ohO and defined $ohH); return TRUE;` and `return FALSE unless ($atom->ElementSymbol eq "Zn");return TRUE` to automatically identify reaction atoms; and the statements `CurrentForcefield => $forcefield`, `NonPeriodicElectrostaticSummationMethod => $chargeMethod`, and `Temperature`. =>$xlinkTemperature, Pressure =>$xlinkPressure, TimeStep =>$timeStep are used to set the calculation parameters for force field, charge method, temperature, pressure, and time step, respectively; $totalMonomerAtoms, $reactiveMonomerAtoms, and $reactiveXLinkerAtoms statements are written to adjust the electrostatic summation method according to the system's periodicity and scan all atoms; Tools->BondCalculation->ChangeSetting([DistanceCriterionMode=>”Absolute”,ExclusionMode=>”Set”,MaxAbsoluteDistance=>$distance]);The statement `my $closeContacts = $doc1->CalculateCloseContacts` calculates candidate contact pairs near R1 and R2 within the reaction radius; the statement `prepareSulfonylZnOReactiveAtoms` specifies the hydroxyl oxygen atom connected to R1 in the candidate contact pair as the actual bonding oxygen atom; the statement `$targetbond->Delete` breaks the native Zn-O bond in the ZnO cluster; the statement `my $numBonds = createNewXlinks($doc, $RxnRadius)` establishes O-Zn connections between R1 and the zinc center of R2 in the candidate contact pair, creating sulfonate-zinc crosslinks; the statement `sub countSulfonylArmsOnZn{ my $zn = shift;return countSulfonateOArmsOnZn($zn);}` updates and counts the number of newly formed sulfonate-zinc crosslinks for the same R2; and the statement `for (my $RxnRadius = $MinRxnRadius; $RxnRadius<= $MaxRxnRadius;` updates the count of newly formed sulfonate-zinc crosslinks for the same R2. The expression `$RxnRadius += $StepRxnRadius` is used to increment the reaction radius `$RxnRadius` from `$MinRxnRadius` to `$MaxRxnRadius`; the expression `for (my $iteration = 1; $iteration<= $IterationsPerRadius; $iteration++)` is used to indicate the maximum number of iterations `$IterationsPerRadius` for the same reaction radius; and the expression `my $numBonds = createNewXlinks($doc, $RxnRadius)` is used to indicate the maximum number of iterations for the same reaction radius.The statement `$conversion = calculateConversion($doc)` is used to update the number of target cross-linked structures and count the degree of cross-linking; `last if ($conversion>= $conversionTarget)` means that if the target degree of cross-linking is reached, the generation of the target cross-linked structure ends; `last if ($conversion>= $conversionTarget)` means that if the target degree of cross-linking is not reached, the next reaction radius is entered, the creation of sulfonate-zinc cross-linking bonds continues, and the target cross-linked structure is generated; the statements `my @nativeO = nativeZnOOxygensOnZn($zn)` and `my $waterO = $nativeO[O]` are used to select a native Zn-O oxygen atom as the oxygen source for water molecules, and the statement `my @deletedWaterOBonds =deleteAllZnBondsOnOxygen($waterO, $test)` is used to break the original connection between the oxygen atom and the zinc center; the statements `my $transferredOHBondLength` and `my $waterHOHAngleDegrees` are used to set the OH bond length and HOH angle; the statement `placeWaterHydrogens($waterO, $acidHs[0],` is used to set the OH bond length and HOH angle. $acidHs[1]) is used to transfer the acidic hydrogen that has been removed from the two sulfonic acid groups to the oxygen atom, thereby forming an explicit H2O molecule; write my @oh =freeHydroxylOxygens($doc1) and my @h = freeHydrogens($doc1) statements to search for the remaining free -OH and -H in the CSM / ZnO composite all-atom unit cell model; write CreateBond($oxygen, $bestH, "Single", ([Name =>"water-OH"])) statements to automatically pair and generate water molecules; write MaxZincOxideClosureDistance statements to set the maximum closure distance threshold of Zn-O; write my $closureBond = nearestRemainingZnOClosure($doc1, $waterO, \@otherNativeO, \@deletedWaterOBonds, $test) statements to search for adjacent Zn / O atom pairs; write eval { $closureBond= $doc1->CreateBond($bestZn, $bestO, "Single", ([Name =>"ZnO-closure"]));The `$maxFreeOHHydrogenPairDistance` statement is used to establish new Zn-O links; the `my @oh = freeHydroxylOxygens($doc1)` and `my @h = freeHydrogens($doc1)` statements are used to search for residual free -OH and -H in the CSM / ZnO composite all-atom unit cell model; the `$doc->Name = $rootName."_final"` statement is used to output the CSM crosslinked structure model composed of the target crosslinked structure, the remaining ZnO clusters, and water molecules.

[0042] Step 3: Write the GUI file GUI files can use a GUI integration description language to integrate a specified Perl script (SulfonylChloride-ZnO.pl) into the Materials Studio software interface as a graphical command. (Writing...) <item name="cmdCSMZnO" text="Chlorosulfonated Polyethylene-Zinc Oxide" tooltip="Chlorosulfonated polyethylene and zinc oxide crosslinking" ... type="Command">This is used to define GUI commands; `CATEGORY="RunScriptOnScopeOnServer" CATEGORYDATA="library: / / My%20Favorites / SulfonylChloride-ZnO.pl"` is used to connect to the background Perl script; `ENABLEMENTPROCESSOR="UserMenu:3dAtomisticDocument" DOCUMENTUSAGE="ActiveDocument"` is used to indicate that it is enabled only in 3D atomic structure documents; [The last part is incomplete and likely refers to writing code or instructions.] <menu name="menuContainer" owner="Container"> <popup name="User" location="Default" positional="No"> <popup name="Simulate" location="Default" positional="No"> <menuitem NAME="cmdCSMZnO" LOCATION="Default" POSITIONAL="No"> < / popup> < / popup> < / menu> This is used to place GUI files in the User → Simulate menu path; (This is used for writing...) <option NAME="Forcefield" DATATYPE="String" DEFAULTVALUE="COMPASSIII">< / option> <option NAME="ChargeMethod" DATATYPE="String" DEFAULTVALUE="Atom based">< / option> <option NAME="Conversion" DATATYPE="Integer" DEFAULTVALUE="100">< / option> <option NAME="MinRxnRadius" DATATYPE="Float" DEFAULTVALUE="4">< / option> <option NAME="MaxRxnRadius" DATATYPE="Float" DEFAULTVALUE="20">< / option> <option NAME="StepRxnRadius" DATATYPE="Float" DEFAULTVALUE="1">< / option> <option NAME="Iterations_per_Radius" DATATYPE="Integer" DEFAULTVALUE="5">< / option> <option NAME="Temperature" DATATYPE="Float" DEFAULTVALUE="298">< / option> <option NAME="Ensemble" DATATYPE="String" DEFAULTVALUE="NVT">< / option> <option NAME="Use_Molecules" DATATYPE="Boolean" DEFAULTVALUE="No">< / option> The `<parameter>` directive is used to declare GUI-tunable parameters that will be passed to the Perl script by the Materials Studio script runner. The `GetOptions(%Arg,"Forcefield=s","Conversion=i", "MinRxnRadius=f", "MaxRxnRadius=f","StepRxnRadius=f", "Iterations_per_Radius=i", "ChargeMethod=s", "Temperature=f", "Use_Molecules=s", "Ensemble=s)` directive indicates that the Perl script receives GUI parameters. The `$forcefield = $Arg{Forcefield} if (exists $Arg{Forcefield}); $chargeMethod = $Arg{ChargeMethod} if (exists $Arg{ChargeMethod}); $conversionTarget = $Arg{Conversion} if (exists $Arg{Conversion})` directive indicates that values ​​are assigned to internal script variables using similar statements.

[0043] Step 4: Load the crosslinking script and GUI file into Materials Studio software.

[0044] First pass <menuitem NAME="cmdSulfonylChloride-ZnO" LOCATION="Default" POSITIONAL="No"> Register the GUI file to the user menu, then place the written CSM / ZnO crosslinking script in the Materials Studio script library path to create the GUI interface in the Materials Studio software. At runtime, select Chlorosulfonated Polyethylene-Zinc from the user menu. The Oxide command, displayed in the GUI, includes parameters such as Forcefield, ChargeMethod, Conversion, MinRxnRadius (minimum reaction radius), MaxRxnRadius (maximum reaction radius), StepRxnRadius (increase in reaction radius), Iterations_per_Radius (number of iterations), Temperature, Ensemble, AutoLabelReactiveAtoms (automatic identification of reactant atoms), MaxZincOxideClosureDistance (maximum Zn-O distance threshold), PairFreeHydroxylAndHydrogen (-OH and H pairing), MaxFreeHydroxylHydrogenPairDistance (maximum pairing distance between -OH and H), PreCrosslinkGeometryOptimizationSteps (number of geometry optimization steps before crosslinking), PostBridgeGeometryOptimizationSteps (number of geometry optimization steps after crosslinking), and BetweenRadiusGeometryOptimizationSteps (number of geometry optimization steps after reaction radius change). Figure 2 As shown.

[0045] Step 5: Automatically identify the reacting atoms in the CSM / ZnO composite all-atom unit cell model using the loaded CSM / ZnO crosslinking script and GUI file. In the Materials Studio software, in the GUI interface, check the AutoLabelReactiveAtoms parameter and click Run. The CSM / ZnO crosslinking script uses the statements `return FALSE unless ($atom->ElementSymbol eq "S");return FALSE unless (AttachedElementCount($atom, "O")>= 3);my ($ohO, $ohH) = findSulfonicAcidOH($atom); return FALSE unless (defined $ohO and defined $ohH); return TRUE;` and `return FALSE unless ($atom->ElementSymbol eq "Zn"); return TRUE` to traverse the atoms in the CSM / ZnO composite all-atom unit cell model. `my $monomerReactiveAtom = "R1";` and `my $xlinkerReactiveAtom = "R2"` identify sulfur atoms in sulfonic acid groups that satisfy the SOH structure and label them as R1, and identify zinc atoms in ZnO clusters and label them as R2. This step reduces the workload of manually naming reaction atoms and avoids cross-linking failures due to missing labels.

[0046] Step 6: Complete the generation of all target cross-linked structures in the CSM / ZnO composite all-atom unit cell model. On the GUI interface, set the minimum reaction radius MinRxnRadius to 4, the maximum reaction radius MaxRxnRadius to 20, the stepRxnRadius to 1 for each increase in reaction radius, the target crosslinking degree to 100%, and the Iterations_per_Radiu to 5 times per radius.

[0047] Based on the minimum reaction radius MinRxnRadius, the CSM / ZnO crosslinking script begins by calculating candidate contact pairs near R1 and R2 within the reaction radius using the statement Tools->BondCalculation->ChangeSetting([DistanceCriterionMode=>”Absolute”,ExclusionMode=>”Set”,MaxAbsoluteDistance=>$distance]);my $closeContacts = $doc1->CalculateCloseContacts. The script then specifies the hydroxyl oxygen atom connected to R1 in the candidate contact pair as the actual bonding oxygen atom using the prepareSulfonylZnOReactiveAtoms statement. It breaks the native Zn-O bonds in the ZnO cluster using the $targetbond->Delete statement, and establishes O-Zn connections between the ZnO cluster and the R2 zinc center in the candidate contact pair using the my $numBonds statement, creating sulfonate-zinc crosslinking bonds. Finally, it uses subcountSulfonylArmsOnZn{ my $zn = shift;return countSulfonateOArmsOnZn($zn); The statement updates and counts the number of newly generated sulfonate-zinc crosslinks in the same R2, and only accepts the candidate reaction group and generates the target crosslink structure if the same R2 can create two sulfonate-zinc crosslinks, thereby avoiding the formation of incomplete single-arm structures.

[0048] After crosslinking is complete, the number and degree of crosslinking of the target crosslinked structures are updated using `my $numBonds = createNewXlinks($doc, $RxnRadius);` and `$conversion = calculateConversion($doc)`. If the degree of crosslinking does not reach the target degree, the software automatically increases the reaction radius by 1 based on the set `StepRxnRadius`, repeating the above steps until the target degree of crosslinking or the maximum reaction radius `MaxRxnRadius` is reached, thus completing the generation of all target crosslinked structures in the CSM / ZnO composite all-atom unit cell model.

[0049] The more times the reaction is executed at each reaction radius, the higher the probability of matching of spatially reachable reaction atoms. In this embodiment, it is executed 5 times.

[0050] Step 7: Generation of water molecule byproducts In the CSM / ZnO crosslinking script, the OH bond length is set to 0.98 angstroms and the HOH angle is set to 104.5 degrees using the statements my $transferredOHBondLength = 0.98 and my $waterHOHAngleDegrees = 104.5. In the ZnO cluster, the CSM / ZnO crosslinking script selects an oxygen atom with a broken native Zn-O bond as the oxygen source for water molecules using the statements my @nativeO and my $waterO. The original connection between the oxygen atom and the zinc center in the ZnO cluster is broken using the statement my @deletedWaterOBonds. The acidic hydrogen that has been removed from the two sulfonic acid groups is transferred to the oxygen atom using the statement placeWaterHydrogens($waterO, $acidHs[0], $acidHs[1]), thereby forming an explicit H2O molecule.

[0051] Step 8: Close the free bonds in the remaining ZnO clusters Based on the bonding distance between Zn and O, the maximum closure distance threshold is set to 3 in the CSM / ZnO crosslinking script using MaxZincOxideClosureDistance=3. After the oxygen that forms water molecules is removed, the statement `my $closureBond = nearestRemainingZnOClosure($doc1, $waterO, \@otherNativeO, \@deletedWaterOBonds, $test)` searches for adjacent Zn / O atom pairs in the remaining ZnO clusters. If the distance is less than the maximum closure distance threshold, the statement `eval { $closureBond = $doc1->CreateBond($bestZn, $bestO, "Single", ([Name =>"ZnO-closure"]));}` is used to establish new Zn-O connections, closing the free bonds in the remaining ZnO clusters and enabling them to participate in subsequent crosslinking.

[0052] Step 9: Treat free hydroxyl groups and hydrogen Based on the bonding distance of HOH, the maximum closure distance threshold between hydroxyl and hydrogen is set to 1.8 in the CSM / ZnO crosslinking script using `my $maxFreeOHHydrogenPairDistance=1.8`. In the GUI interface, by checking `PairFreeHydroxylAndHydrogen`, the CSM / ZnO crosslinking script further searches for residual free -OH and -H in the CSM / ZnO composite all-atom unit cell model using the statements `my @oh =freeHydroxylOxygens($doc1)` and `my @h = freeHydrogens($doc1)`. When the distance between them is less than the maximum closure distance threshold between hydroxyl and hydrogen, the statement `CreateBond($oxygen, $bestH, "Single", ([Name =>"water-OH"]))` automatically pairs them to generate water molecules, thereby reducing non-physical free fragments.

[0053] Step 10: Output of CSM vulcanization crosslinking structure model After the calculation is complete, the script outputs the CSM cross-linked structure model consisting of the target cross-linked structure, the remaining ZnO clusters, and water molecules using the statement $doc->Name = $rootName."_final".< / item> < / item>

Claims

1. A method for automatically constructing a CSM vulcanization crosslinking structure model based on all-atom simulation, characterized in that, Includes the following steps: (1) Construct a CSM / ZnO composite all-atom unit cell model; (2) Write the CSM / ZnO crosslinking script The CSM / ZnO crosslinking script can: read the CSM / ZnO composite all-atom unit cell model file constructed in step (1); The system iterates through the atoms in the CSM / ZnO composite all-atom unit cell model and automatically identifies the reacting atoms; it sets the calculation parameters for force field, charge method, temperature, pressure, and time step; it adjusts the electrostatic summation method according to the system periodically and scans all atoms; it gradually increases the reaction radius from the minimum to the maximum; it sets the maximum number of iterations for the same reaction radius; it searches for and calculates candidate contact pairs near R1 and R2 within the reaction radius; it specifies the actual bonding oxygen atoms in the candidate contact pairs; it breaks the native Zn-O bonds in the ZnO clusters; and it creates sulfonate-zinc crosslinking bonds. Update and count the number of sulfonate-zinc crosslinks generated by the same R2; Generate the target cross-linked structure; Calculate the degree of crosslinking; Update the number of target cross-linked structures and count the degree of cross-linking; determine whether the target degree of cross-linking has been reached. If yes, end the generation of the target cross-linked structure; otherwise, proceed to the next reaction radius, continue to create sulfonate-zinc cross-linking bonds, and generate the target cross-linked structure. Select a native Zn-O oxygen atom as the oxygen source for water molecules, break the original connection between the oxygen atom and the zinc center, and transfer the acidic hydrogen from the two sulfonic acid groups to the oxygen atom to form an explicit H2O molecule; search for the remaining free -OH and -H in the CSM / ZnO complex all-atom unit cell model, and automatically pair them to generate water molecules when the distance between them is less than the maximum closure distance threshold between the hydroxyl and hydrogen groups. Output the CSM crosslinking structure model; (3) Write the GUI file The GUI file is used to integrate the CSM / ZnO crosslinking script written in step (2) into the Materials Studio software interface in the form of graphical commands; (4) The Materials Studio software loads the cross-linking script and the interface GUI file; (5) Automatically identify reaction sites in the CSM / ZnO composite all-atom unit cell model using the loaded CSM / ZnO crosslinking script and interface GUI file. In the Materials Studio software, a GUI interface is created, and the CSM / ZnO crosslinking script is used to traverse the atoms in the CSM / ZnO composite all-atom unit cell model. The sulfur atoms in the sulfonic acid group that satisfy the SOH structure are identified and marked as R1, and the zinc atoms in the ZnO clusters are identified and marked as R2. (6) Complete the generation of all target cross-linked structures in the CSM / ZnO composite all-atom unit cell model. Using a GUI interface and a CSM / ZnO crosslinking script, sulfonate-zinc crosslinking bonds are created by establishing an O-Zn connection between the hydroxyl oxygen linked to R1 and R2; based on the created sulfonate-zinc crosslinking bonds, the generation of all target crosslinking structures in the CSM / ZnO composite all-atom unit cell model is completed. The target cross-linking structure is a two-arm structure; (7) The formation of water molecule byproducts Using the CSM / ZnO crosslinking script, an oxygen atom in a broken native Zn-O bond is combined with two acidic hydrogen atoms that have lost sulfonic acid groups to form an explicit water molecule. (8) Close the free bonds in the remaining ZnO clusters Using the CSM / ZnO crosslinking script, based on the bonding distance of Zn-O, search for adjacent Zn / O atom pairs in the remaining ZnO clusters after the oxygen of the water molecules formed in step (7) is removed, establish new Zn-O connections, and close the free bonds in the remaining ZnO clusters; (9) Output of CSM vulcanization crosslinking structure model Materials Studio software outputs a CSM cross-linked structure model consisting of the target cross-linked structure, the remaining ZnO clusters, and water molecules.

2. The method for automatically constructing a CSM sulfur crosslinking structure model based on all-atom simulation according to claim 1, characterized in that: Before the output of the CSM sulfurized crosslinking structure model (9), the steps of processing free hydroxyl and hydrogen are also included. Specifically, based on the bonding distance of HOH, the maximum closing distance threshold of hydroxyl and hydrogen is set in the CSM / ZnO crosslinking script; the CSM / ZnO crosslinking script searches for the remaining free -OH and -H in the CSM / ZnO composite all-atom unit cell model. When the distance between the two is less than the maximum closing distance threshold of hydroxyl and hydrogen, they are automatically paired to generate water molecules.

3. The method for automatically constructing a CSM sulfur crosslinking structure model based on all-atom simulation according to claim 1, characterized in that: The constructed CSM / ZnO composite all-atom unit cell model is obtained by placing the constructed sulfonic acid-containing CSM segments and ZnO clusters in the same periodic unit cell and then performing geometric optimization.

4. The method for automatically constructing a CSM sulfur crosslinking structure model based on all-atom simulation according to claim 1, characterized in that: In step (5), the CSM / ZnO crosslinking script uses the statements `return FALSE unless ($atom->ElementSymbol eq "S");return FALSE unless (AttachedElementCount($atom, "O")>=3);my ($ohO, $ohH) = findSulfonicAcidOH($atom); return FALSE unless (defined$ohO and defined $ohH); return TRUE;` and `return FALSE unless ($atom->ElementSymbol eq "Zn"); return TRUE` to traverse the atoms in the CSM / ZnO composite all-atom unit cell model. The statements `my $monomerReactiveAtom = "R1";` and `my $xlinkerReactiveAtom = "R2"` identify sulfur atoms in the sulfonic acid group that satisfy the SOH structure and label them as R1, and identify zinc atoms in the ZnO cluster and label them as R2.

5. The method for automatically constructing a CSM sulfur crosslinking structure model based on all-atom simulation according to claim 1, characterized in that: In step (6), the steps for generating the target cross-linked structure are as follows: Set the minimum reaction radius, maximum reaction radius, increment of reaction radius each time, target crosslinking degree, and number of executions for each radius in the GUI interface; Starting from the minimum reaction radius, the CSM / ZnO crosslinking script searches for candidate contact pairs of R1 and R2 within the reaction radius. It then establishes an O-Zn connection between the hydroxyl oxygen bond connected to R1 and R2 in the candidate contact pairs, creating a sulfonate-zinc crosslinking bond. The CSM / ZnO crosslinking script updates and counts the number of newly generated sulfonate-zinc crosslinking bonds for the same R2, and generates the target crosslinking structure only when two sulfonate-zinc crosslinking bonds correspond to the same R2. After crosslinking is completed, update the number and degree of crosslinking of the target crosslinked structures generated; Based on the target degree of crosslinking or the maximum reaction radius, the generation of all target crosslinking structures in the CSM / ZnO composite all-atom unit cell model is completed.

6. The method for automatically constructing a CSM sulfur crosslinking structure model based on all-atom simulation according to claim 1, characterized in that: In step (7), the water molecule byproduct generation steps are as follows: set the OH bond length and HOH angle in the CSM / ZnO crosslinking script, select an oxygen atom whose native Zn-O bond has been broken as the oxygen source for water molecules, and transfer the acidic hydrogen that has been removed from the two sulfonic acid groups to the oxygen atom to form explicit water molecules.

7. The method for automatically constructing a CSM sulfur crosslinking structure model based on all-atom simulation according to claim 1, characterized in that: In step (8), the steps to close the free bonds in the remaining ZnO clusters are as follows: Based on the bonding distance of Zn-O, the maximum closure distance threshold is set in the CSM / ZnO crosslinking script using the MaxZincOxideClosureDistance statement; after the oxygen of the water molecules is removed, the remaining ZnO clusters are searched for adjacent Zn / O atom pairs using the statement my $closureBond =nearestRemainingZnOClosure($doc1, $waterO, \@otherNativeO, \@deletedWaterOBonds, $test), and when the distance is less than the maximum closure distance threshold, a new Zn-O connection is established using the statement eval { $closureBond = $doc1->CreateBond($bestZn, $bestO, "Single", ([Name =>"ZnO-closure"]));}, thereby closing the free bonds in the remaining ZnO clusters.

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