76 results about "Bond breaking" patented technology

A degradable polymeric nanotube (NT) dispersant comprises a multiplicity of NT associative groups that are connected to a polymer backbone by a linking group where there are cleavable groups within the polymer backbone and / or the linking groups such that on a directed change of conditions, bond breaking of the cleavable groups results in residues from the degradable polymeric NT dispersant in a manner where the associative groups are uncoupled from other associative groups, rendering the associative groups monomelic in nature. The degradable polymeric nanotube (NT) dispersant can be combined with carbon NTs to form a NT dispersion that can be deposited to form a NT film, or other structure, by air brushing, electrostatic spraying, ultrasonic spraying, ink-jet printing, roll-to-roll coating, or dip coating. The deposition can render a NT film that is of a uniform thickness or is patterned with various thicknesses. Upon deposition of the film, the degradable polymeric nanotube (NT) dispersant can be cleaved and the cleavage residues removed from the film to yield a film where contact between NTs is unencumbered by dispersants, resulting in highly conductive NT films.

The invention belongs to the technical field of quantum chemistry, and particularly relates to a molecular structure and chemical reaction energy function building method based on a neural network. The method comprises the steps of performing sampling on each degree of freedom of a molecular or chemical reaction; searching for a low-energy conformation structure through quantitative calculation; performing energy calculation on the structure, and preparing a training set and a test set; selecting a proper coordinate representation structure; according to different coordinates, constructing different features to describe the structure; selecting a proper neural network; selecting a proper method to train the neural network; after the training is completed, performing error statistics on thetest set, and when an error is smaller than 1.0 kcal / mol, ending the training; and if the error is greater than 1.0 kcal / mol, following a re-searching model. The precision of obtained conformation energy, reaction energy and the like is higher; the method can be widely applied to the quantum dynamics and molecular dynamics processes; and not only a single molecule conformation but also the chemical reaction including intramolecular or intermolecular bond breaking and generating can be simulated.

A method and system for calculating the free energy difference between a target state and a reference state. The method includes determining one or more intermediate states using a coupling parameter, performing molecular simulations to obtain ensembles of micro-states for each of the system states, and calculating the free energy difference by an analysis of the ensembles of micro-states of the system states. The method can be particularly suited for calculating physical or non-physical transformation of molecular systems such as ring-opening, ring-closing, and other transformations involving bond breaking and / or formation. A soft bond potential dependent on a bond stretching component of the coupling parameter and different from the conventional harmonic potential is used in the molecular simulations of the system states for the bond being broken or formed during the transformation.

A method for treating printing and dyeing wastewater belongs to the technical field of treatment of printing and dyeing wastewater, comprising the following steps: 1. the temperature, quantity and pH value of the printing and dyeing wastewater are adjusted by a pre-adjusting system in advance; 2. the printing and dyeing wastewater is oxidized in an ozone oxidization system; ozone is pumped into the ozone oxidization system; partial macromolecular organic matters in the printing and dyeing wastewater are treated by the processes of ring opening and bond breaking; 3. the printing and dyeing wastewater undergoes biochemical treatment in a biochemical treatment system and the processes of hydrolysis, acidification, degradation and precipitation after undergoing micro-organism treatment; 4. the printing and dyeing wastewater flows into an oxidization decolorization system and chlorine and ozone are pumped into the oxidization decolorization system to complete oxidization decolorization; 5. the treated printing and dyeing wastewater is drained after reaching the standards. The method combines the advantages of the ozone oxidization method and biochemical method and combines the two method for treatment of the printing and dyeing wastewater, thus not only improving the effluent quality but also attaining the aim of energy saving.

The invention discloses high-strength aluminum-containing ferrite ODS steel and a preparation method thereof. The high-strength aluminum-containing ferrite ODS steel comprises, by mass percentage, 14-22% of Cr, 1-6% of Al, 1-3% of W, 0.3-1% of Hf, 0.3-3% of Y2O3 and the balance iron; and the high-strength aluminum-containing ferrite ODS steel is prepared through ball-milling mixing and isostatic pressing sintering. The alloy element Hf is added to improve mechanical performance of an alloy. After being subjected to bond breaking, the added Hf and Y2O3 are dissolved to base body powder in a solid form in the mechanical alloying process. In the sintering process, the Hf is combined with Y and O, and more stable and finer complex oxide is separated out of a base body. The complex oxide maintains the coherent or semi-coherent relation with the base body and effectively hinders dislocation motion, and thus, mechanical performance of a material is better improved.

A thermoelectric element comprises a substrate with a patterned discontinuous fullerene thin film. A method of applying a patterned discontinuous fullerene thin film to a substrate comprises applying a mask to the substrate, the mask defining a conductive electric network, applying a fullerene material to the masked substrate to deposit a patterned discontinuous fullerene thin film, applying a selected bond breaking force to the network to disassociate fullerene carbon to fullerene carbon bonds without disassociating fullerene carbon to substrate bonds to form a patterned discontinuous fullerene thin film substantially a single fullerene molecule in thickness.

The invention belongs to the technical field of sensing detection and particularly discloses a method for preparing a field-effect sensor for detecting hydroxyl free radicals. The method disclosed bythe invention comprises the steps: firstly, preparing a conductive graphene film on an insulating substrate, and preparing patterned electrodes so as to obtain a field-effect device; then, plating thesurface of the graphene film with a layer of gold film, and carrying out annealing in an inert gas atmosphere, so as to obtain uniform-distributed gold nanoparticles; finally, modifying surfaces of the gold nanoparticles with protoporphyrin, thereby obtaining a protoporphyrin-gold nanoparticle modified graphene film. By using metal ions such as cadmium ions capable of being coordinated with the protoporphyrin as a current change indicator, and the surface charge concentration of graphene is changed through an oxidated bond breaking action on modified porphyrin by the hydroxyl free radicals, so that the detection on concentration of the hydroxyl free radicals is achieved. According to the field-effect sensor for detecting the hydroxyl free radicals and the preparation method of the field-effect sensor, the process is simple, high-selectivity rapid sensing can be achieved, and a foundation is laid for the application of the field-effect sensor in the fields of lives, environments, energy, safety and the like.

The invention discloses a method for realizing three-dimensional electrochemical / three-dimensional electrobiological coupled advanced treatment of waste leachate reverse osmosis concentrated water. The method comprises the steps of pretreatment, three-dimensional electrochemical / three-dimensional electrobiological coupled treatment and subsequent desalting, wherein the pretreatment step comprises:water quality and water quantity regulation and coagulative precipitation are performed to remove suspended substances, colloid impurities and ions such as calcium ions, magnesium ions and the like in wastewater; the effluent water after the pretreatment is introduced into a three-dimensional electrochemical / three-dimensional electrobiological coupled device, and ring opening, bond breaking, mineralization and degradation are performed on nondegradable organic substances through three-dimensional electrochemical treatment to improve the B / C of the sewage; and under the synergistic action of electric field energy and microorganisms, three-dimensional electrobiological treatment simultaneously realizes nitrification, denitrification and mineralization, thereby being beneficial to the subsequent desalting. The waste leachate concentrated solution treatment method provided by the invention has the advantages of favorable treatment effect, stable operation, small occupied area, high impactresistance, high automation degree, high operation simplicity and the like.

The invention discloses an ether bond breaking method of phenyl alkyl ether. The ether bond breaking method comprises the following step: in an organic solvent, in the presence of aluminum triiodide and an inorganic acid scavenger, performing an ether bond breaking reaction on the phenyl alkyl ether from -20 DEG C to the refluxing temperature to produce phenol and derivatives thereof. The ether bond breaking method is mild in condition, easy to operate and high in yield, and is suitable for a wide range of phenyl alkyl ether.

A degradable polymeric nanotube (NT) dispersant comprises a multiplicity of NT associative groups that are connected to a polymer backbone by a linking group where there are cleavable groups within the polymer backbone and / or the linking groups such that on a directed change of conditions, bond breaking of the cleavable groups results in residues from the degradable polymeric NT dispersant in a manner where the associative groups are uncoupled from other associative groups, rendering the associative groups monomelic in nature. The degradable polymeric nanotube (NT) dispersant can be combined with carbon NTs to form a NT dispersion that can be deposited to form a NT film, or other structure, by air brushing, electrostatic spraying, ultrasonic spraying, ink-jet printing, roll-to-roll coating, or dip coating. The deposition can render a NT film that is of a uniform thickness or is patterned with various thicknesses. Upon deposition of the film, the degradable polymeric nanotube (NT) dispersant can be cleaved and the cleavage residues removed from the film to yield a film where contact between NTs is unencumbered by dispersants, resulting in highly conductive NT films.

A degradable polymeric nanotube (NT) dispersant comprises a multiplicity of NT associative groups that are connected to a polymer backbone by a linking group where there are cleavable groups within the polymer backbone and / or the linking groups such that on a directed change of conditions, bond breaking of the cleavable groups results in residues from the degradable polymeric NT dispersant in a manner where the associative groups are uncoupled from other associative groups, rendering the associative groups monomelic in nature. The degradable polymeric nanotube (NT) dispersant can be combined with carbon NTs to form a NT dispersion that can be deposited to form a NT film, or other structure, by air brushing, electrostatic spraying, ultrasonic spraying, ink-jet printing, roll-to-roll coating, or dip coating. The deposition can render a NT film that is of a uniform thickness or is patterned with various thicknesses. Upon deposition of the film, the degradable polymeric nanotube (NT) dispersant can be cleaved and the cleavage residues removed from the film to yield a film where contact between NTs is unencumbered by dispersants, resulting in highly conductive NT films.

A method for preparing titanium dioxide special for cosmetics comprises steps of: (1) titanium dioxide preparation, (2) iron removal and iron impurity recycle, (3) impurity removal, (4) hydrophilic bond breaking, (5) surface modification, and (6) washing for product acquisition. The prepared titanium dioxide is large in specific surface area, not prone to agglomerate and low in photochemical activity. Through surface treatment, the titanium dioxide is excellent in ultraviolet ray absorption and is suitable for application to cosmetics.

The invention relates to a method for removing a molecular sieve organic template, which mainly solves the problems of removing the molecular sieve template, excessively high operating temperature, or complicated equipment in the past. The present invention adopts the dielectric barrier discharge technology to carry out template release agent treatment to the molecular sieve containing organic template agent, select O 2 It is the working gas of the plasma. During the discharge process, free radicals with strong oxidation activity are generated. These free radicals are decomposed by the polymerization, substitution, electron transfer, bond breaking and other effects with the organic template, and are released in the gas state. Leaving the pores of the molecular sieve does not affect the crystal structure of the molecular sieve. The method has high efficiency and good effect for removing template agent, wide technical application range, low removal temperature, does not affect the crystal structure of molecular sieve, simple equipment and easy operation, and only consumes electric energy in the removal process, and the energy consumption is very low, so it can be used It is used in the removal treatment of molecular sieve organic templates.

The invention relates to a method for synthesizing a tungsten-modified alumina mesoporous material through solvent-evaporation induced self-assembly and a catalysis application thereof. The invention provides a tungste-modified WO3 / Al2O3 mesoporous material through solvent-evaporation induced self-assembly with a one-step method, the prepared tungste-modified WO3 / Al2O3 mesoporous material catalyst has ordered and uniformly distributed tunnel structures, the specific surface is 140-200 m<2> / g, the pore diameter is 8.6 nm-9.4 nm, the hydro-thermal stability is good, and the mesoporous material has acidity and bond breaking function. The mesoporous material can be used for preparing glycol by cellulose hydrogenolysis and conversion. The preparation method requires only one step, the process is simple, the prepared catalyst has high specific surface area of mesoporous alumina and bond breaking function of tungsten oxide, and the catalytic activity for conversing cellulose to glycol with one step is enhanced.

The invention relates to an ultra-low-temperature plasma organic waste recycling method and device. Organic waste enters a feeding tube through a raw material pump, is heated by a steam jacket, is mixed with an additive, is uniformly distributed via a distributor, and then enters a plasma reactor; after passing through plasma arcs which are generated by a plasma generator connecting coil and a cathode head on the upper part of the plasma reactor, the organic waste enters a plasma cavity and is subjected to plasma generation reaction; and the temperature in the plasma reaction cavity is controlled to be 749-782 DEG C, matter parts in the organic waste are subjected to bond breaking and are combined into two or more than two new matters to finish part of plasma generation, and the new matters are strongly cooled down by the lower part of the plasma reactor until the temperature is reduced to be below 160 DEG C, and then are discharged into a material storage tank via a bottom material outlet. By the ultra-low-temperature plasma organic waste recycling method and device, resource recycling is realized, moreover, energy consumed in a reaction process is greatly reduced, the additional value of by-products is greatly increased, and waste materials are changed into things of value.

The invention discloses a preparation method of a high temperature resistance phenolic resin binder, and belongs to the technical field of phenolic resin. After a light yellow powder containing molybdic acid and molybdenum salt is subjected to chemical reaction, transition metal molybdenum is bonded to a phenolic resin molecule main chain in a chemical bond manner, so that an O-Mo-O structure connected benzene ring is formed, and as energy for bond breaking in thermal decomposition is high, thermal decomposition temperature of the phenolic resin binder is increased. Magnesite mineral powder and boric acid can produce whiskers during reaction, magnesium oxide with the melting point reaching 2000 DEG C after the whiskers leaveare ablated, the fact that the internal structure of phenolic resin is further destroyed by high temperature is prevented, cation of the transition metal molybdenum has an obvious electron-deficient property, free radical produced in cleavage reaction at high temperature can be captured, chain scission is restrained, the carbon residual ratio of the resin is increased, and the preparation method is beneficial to the framework retaining of the resin structure, sothat the purpose of high temperature resistance is achieved.

The invention discloses a laser scribing method reducing chip physical stress damage. According to the technical scheme, the method includes emitting laser to the back of a wafer, and focusing the front surfaces of wafer scribing channels through primary laser scanning; selecting the laser source energy with the set strength, allowing the covalent bonds between the surface crystals of the wafer scribing channels to break completely to obtain an amorphous layer so as to reduce the transmission capability of mechanical stress; performing multiple times of laser scanning in the same scribing channel, and allowing the scanning laser focusing depth to decrease sequentially; allowing the distances between the scanning laser focusing points to be smaller than or equal to the effective bond breaking area radius of the adopted laser source. By the aid of the method, the damage on Flash products with the scribing channels which are smaller than 20 micrometers by laser scribing can be reduced greatly, and the laser scribing can be applied to the Flash products with the scribing channels which are smaller than 20 micrometers in batches. The method is adaptive to the Flash products with the scribing channels which are smaller than 20 micrometers.

The invention belongs to the field of organic solid waste recycling treatment, and concretely relates to a directed degradation method of a waste polyurethane material. The method is mainly used for solving the technical problems of low catalytic efficiency, difficulty in selective bond breaking, difficulty in separation of a product after the completion of a reaction, and failed recovery of chemicals with high added values. The method combines the following steps: mixing the waste polyurethane material with an organic amine or amide catalyst and a reaction solvent to form a degradation system, carrying out a degradation reaction, cooling the obtained system, adding water, filtering the obtained solution, and washing and drying the obtained filter cake to obtain an aromatic polyamine substance; performing extraction layering on the obtained filtrate with an organic solvent, and drying an organic solvent phase obtained after the layering to obtain a long-chain polyether polyol substance; and reusing an aqueous phase obtained after the layering in the degradation of the polyurethane. The method can efficiently activate and degrade carbamate bonds and urea bonds in molecules, has no obvious catalytic activity on the ether bond of the polyether polyol part and the carbon-carbon bond structure in the molecules, and allows the aromatic polyamine substance and the polyether polyol substance with high added values to be obtained through simple treatment and separation.

A protein-type biologic agricultural chemical for grain crops, cotton, vegetables, fruit tree, melon, etc is prepared through solid fermenting of Bacillus thuringinis, adding S-bond breaking agent and water, reaction, filtering, drying, and preparing wettable powder, water-dispersible form, or effervescent tablet.

The invention provides a device and a method for preparing hydrocarbon-rich bio-oil by continuous lignin catalytic pyrolysis. The device comprises a feeding system, a fluidized bed reactor, a cycloneseparation system, a fixed bed reactor, a bio-oil collection system, a gas detection system, a device control system and a carrier gas circulation system. The application method comprises the steps that: lignin enters the fluidized bed reactor through the feeding system to carry out deep cracking under the action of a bond breaking catalyst; the cyclone separation system separates and purifies a cracking product generated in the fluidized bed reactor, the cracking product enters the fixed bed reactor and is subjected to a further reforming reaction under the action of a reforming catalyst, theproduct is condensed to obtain hydrocarbon-rich bio-oil, and meanwhile, non-condensed gas is collected and passes through a fan, a gas mixing tank and a preheater to realize carrier gas self-circulation. According to the method, the hydrocarbon-rich bio-oil can be efficiently prepared by modulating the reaction working condition and the catalyst combination, the process is simple, and the methodhas good economic benefits and commercialization prospects.

The invention relates to a reducing responsive targeted polymeric micelle for mucus penetration and a preparation method of the polymeric micelle. An amphiphilic polymeric combination is formed by combining PLGA (poly (lactic-co-glycolic acid)) and PEG (polyethylene glycol) through a reducing responsive disulfide bond, and the reducing responsive polymeric micelle is formed by assembling the polymeric combination, so that excellent performances of mucus penetration, reducing responsive bond breaking and targeted cell-mediated endocytosis are achieved, and the effective grain size of the polymeric micelle is 70-110nm, so that the polymeric micelle is more uniform in grain size; the surface of the micelle which is covered in PEG is neutral, so that cytotoxicity is low; the polymeric micelle is capable of penetrating into a bottom cell layer in a mucus layer and a glutathione solution is injected as the polymeric micelle reaches the bottom cells, at which time the reducing responsive disulfide bond is broken, PEG protection is removed, covered targeted folic acid is exposed and is subjected to specific combination with a folic acid receptor which undergoes over-expression on the surface of a cell membrane of focus cells, and an endocytosis action is mediated by virtue of the folic acid receptor, so that cell-entering efficiency of nano carriers is improved and more carriers enter the cells to take a sustained / controlled-release effect on medicines; therefore, a therapeutic effect is enhanced.

The invention relates to the technical field of mask manufacturing, in particular to a manufacturing method of a moisturizing mask liquid. The method comprises the following steps: preparing a component A liquid, preparing a component B liquid, placing the component A liquid in a pot, performing heating to 80-90 DEG C, performing stirring to completely dissolve the components, keeping the temperature for 25-30 min, and finally cooling a product to 40-45 DEG C to prepare a stock solution. The mask liquid has a moisturizing function by the aid of glycerin and betaine in the component A liquid raw materials, and has a skin conditioning effect as a result of the component raw materials in the component B liquid. The stock solution is atomized in step S5, the atomized stock solution is subjected to bond breaking and ring opening treatment by a plasma generator, so that macromolecules of the components in the stock solution become micromolecules, and absorption of human cells is promoted. Cell regeneration is promoted, skin hydrophilicity is improved, herb extract is set and is harmless to skin, and accordingly, the mask liquid can still be used when the skin is damaged.

A thermoelectric element comprises a substrate with a patterned discontinuous fullerene thin film. A method of applying a patterned discontinuous fullerene thin film to a substrate comprises applying a mask to the substrate, the mask defining a conductive electric network, applying a fullerene material to the masked substrate to deposit a patterned discontinuous fullerene thin film, applying a selected bond breaking force to the network to disassociate fullerene carbon to fullerene carbon bonds without disassociating fullerene carbon to substrate bonds to form a patterned discontinuous fullerene thin film substantially a single fullerene molecule in thickness.

The invention relates to the utilization technique of biomass energy and aims at providing a method for preparing aviation oil through catalyzing algae oil by virtue of a phosphotungstic acid-loaded nickel base molecular sieve. The method comprises the following steps: adding a phosphotungstic acid-nickel base gradient mesoporous molecular sieve catalyst into a fixed bed continuous flow reactor, controlling the temperature and hydrogen pressure of the reactor, and carrying out deoxygenation bond breaking reaction on a microalgae biodiesel reactor, wherein four distil-off holes are sequentiallyformed in the side wall of the reactor from top to bottom and are used for discharging mixtures in the reactor in different reaction stages; and sequentially extracting four distillates, and mixing,so as to obtain a microalgae biological aviation oil product. According to the method, long-chain n-alkane is obtained through effectively controlling decarboxylic reaction of microalgae biodiesel, and is further subjected to bond breakage to generate short-chain n-alkane, and short-chain n-alkane is subjected to isomerization and aromatization so as to generate the microalgae biological aviationoil product with selectivity reaching up to 63.1%, the content of isoparaffin in the aviation oil product is remarkably increased to 32.5%, and a reasonable aromatic hydrocarbon content, namely 17.6%,is realized.

The invention discloses high-melt-index polypropylene and a preparation process thereof. The high-melt-index polypropylene is prepared from the following components in parts by weight: 73.3 to 88.58 parts of isotactic polypropylene, 0.8 to 2 parts of a plasticizer, 0.15 to 3 parts of an organic peroxide, 0.05 to 0.3 part of erucyl amide, 10 to 20 parts of polyethylene wax, 0.3 to 0.5 part of a polymerization inhibitor, 0.1 to 0.8 part of an antioxidant and 0.001 to 0.005 part of a stearate-binary acid compound. According to the invention, material components are selected and process steps andparameters are set, so that the raw materials are always changed in the degradation direction, the local bond breaking or cross-linking phenomenon caused by the unbalanced reaction of the raw materials is avoided, and the final finished product polypropylene has characteristics of uniform molecular weight, uniform molecular weight distribution, high fluidity and low melting temperature so as to achieve the high melt index, and is suitable for wide promotion and use.

The invention relates to a preparation method of hydroxylated graphene. The preparation method comprises steps of oxidation, freeze drying, and constant temperature targeting bond breaking, and at last hydroxylated graphene powder is obtained. The preparation method is safe, and is friendly to the environment; operation is convenient; preparation time is short; graphite oxide containing a plurality of oxygen-containing functional groups is subjected to constant temperature targeting bond breaking based on that the bond energy of combination bonds of different functional groups with graphene is different, so that high purity hydroxylated graphene is obtained. The obtained hydroxylated graphene only contains hydroxyl functional groups, and contains no other oxygen-containing functional groups, the purity ranges from 99.0 to 99.9%; and the hydroxy content ranges from 10 to 25at%.

The invention relates to a preparation method of copper-oxide-modified epoxide-resin-matrix active carbon. The method includes the steps of adding a H3PO4 solution into powder of waste circuit boards to form a mixture, utilizing ultrasound to blend the mixture evenly, remaining the mixture still for 3-5 min, and adding copper oxide into the mixture and blending the mixture evenly to obtain a final mixture; conducting ultrasonic treatment on the mixture for 40-80 min, dipping the mixture under a temperature of 30-60 DEG C for 10-22 h; roasting the mixture after dipping under the protection of nitrogen, grinding and sifting the mixture after washing and drying, then obtaining the copper-oxide-modified epoxide-resin-matrix active carbon. By adding copper oxide to catalyze decomposition of carbon precursor during the process of phosphoric acid dipping, the preparation method of copper-oxide-modified epoxide-resin-matrix active carbon has the advantages of accelerating the bond breaking in organic matter such as the dissociation of terminal carbon-carbon double bond in hydrocarbon, accelerating the process of catalytic reaction, and achieving the augment of a new functional group (P-C, PO3, C-O-H) on the surface of the obtained active carbon, wherein the specific surface area of the obtained active carbon is big, and the proportion of micropore is high.

The invention discloses a method for preparing drug paricalcitol for treating osteoporosis, which comprises the following steps of: taking vitamin D2 as raw materials and obtaining a target object through the steps of chemical reaction and biological reaction; omitting the use of an expensive toxic dihydroxylation reagent and bond-breaking dihydroxylation adopting cheap effective reagent oxide potassium permanganate solution into ketone; isomerizing into olefin under an alkaline reagent, carrying out hydroboration reaction by applying a borohydride reagent 9-BBN, borane and other reagents; introducing 1-hydroxyl, ring-opening to obtain 19-demethyl vitamin D2, taking pseudonocardiaautotrophica SEJTUQL-3701021 (Autotrophic false Nocardia CGMCC 5098) as hydroxylation bacteria, carrying out 25-direct hydroxylation by using a biotransformation method and obtaining the paricalcitol through extraction and separation. Through a chemical-biological transformation combination method, the reaction steps of the paricalcitol are shortened from known 27 to 9, so that the total yield is improved, and the process route is shortened. The invention provides a new process route for solving the industrial preparation of the paricalcitol.

A method and system for calculating the free energy difference between a target state and a reference state. The method includes determining one or more intermediate states using a coupling parameter, performing molecular simulations to obtain ensembles of micro-states for each of the system states, and calculating the free energy difference by an analysis of the ensembles of micro-states of the system states. The method can be particularly suited for calculating physical or non-physical transformation of molecular systems such as ring-opening, ring-closing, and other transformations involving bond breaking and / or formation. A soft bond potential dependent on a bond stretching component of the coupling parameter and different from the conventional harmonic potential is used in the molecular simulations of the system states for the bond being broken or formed during the transformation.

The invention discloses a shoe sole bonding pretreatment method. The method comprises the steps of irradiating a bonding surface of a shoe sole by using short wave ultraviolet light with the wavelength of 185nm to generate a high-molecular compound with the polarity on the bonding surface of the shoe sole, and removing organic pollutants on the bonding surface of the shoe sole by utilizing ozone generated by irradiating air by utilizing the short wave ultraviolet light. According to the method, the short wave ultraviolet light with the wavelength of 185nm can perform bond breaking on the high-molecular compound on the bonding surface of the shoe sole, so that the high-molecular compound with the polarity is generated on the bonding surface of the shoe sole, the same technical effect as physical polishing or chemical corrosion is achieved, the bonding surface of the shoe sole can be effectively connected with glue, and the bonding strength of the shoe sole is enhanced; and in addition, the short wave ultraviolet light with the wavelength of 185nm can convert oxygen in the air into ozone with strong oxidation property, so that small molecular organic compound pollutants on the bonding surface of the shoe sole can be effectively oxidized to achieve a cleaning effect, the shoe sole and the glue can be fully connected, and the bonding quality of the shoe sole can be effectively ensured.