37 results about "Quantum chemical" patented technology

The invention discloses a molecular simulation method and device, a nonvolatile storage medium and electronic equipment. The method comprises the following steps: acquiring molecular system information of a current molecular configuration; calculating the first energy and the first gradient of the key atom region by adopting a variable component sub-feature solicitation solver algorithm, and calculating the second energy and the second gradient of the non-key atom region; wherein the first gradient is used for expressing the stress condition of each atom in the key atom area; the second gradient is used for expressing the stress condition of each atom in the non-key atom area; and updating the current molecular configuration according to the first energy, the first gradient, the second energy and the second gradient to obtain a target molecular configuration. According to the method and the device, the technical problem that the accuracy of the simulation result cannot be ensured under the condition that the computing resources are limited due to excessive computing resources consumed by the quantum chemical computing mode when the molecules are simulated by adopting the quantum chemical computing mode in the related technology is solved.

The invention discloses a multi-target joint optimized antibiotic molecule design system and method applied to the field of biological medicine, and the method comprises the steps: obtaining FabI enzyme and AcrAB-TolC efflux pump structure data, extracting double-target space and physicochemical characteristics, and constructing a joint pharmacophore model containing a FabI inhibition domain and an efflux pump blocking domain; screening candidate molecules meeting a double-domain space matching threshold, screening high-affinity double-target molecules through conformation sampling and free energy calculation, and forming a lead compound library through multi-layer filtration of metabolic stability, membrane penetrability, quantum chemical properties and synthesis feasibility; carrying out electron effect, chain length or heteroatom fine tuning on dominant molecules through in-vitro bacteriostasis and efflux inhibition experiment feedback, and carrying out iterative optimization until MIClt is met; 2 [mu] g / mL and the efflux inhibition rate is gt; according to the present invention, the antibacterial effect and the drug resistance inhibition ability are significantly improved, the molecular synthesizability and the biological safety are ensured, and the engineering design new path is provided for the Gram-negative bacterium drug resistance crisis.

This invention provides a method and system for intelligent directional aging of baijiu (Chinese liquor) based on quantum sensing and multi-physics field synergistic regulation. The method includes: S1, using quantum sensors to detect dynamic information at the molecular scale of the liquor; S2, intelligent decision-making and flavor path planning reaction pathways based on artificial intelligence and quantum chemical simulation; S3, applying a preset energy excitation to the liquor through multi-physics field synergistic regulation to guide the aging process. This invention transforms "passive aging" into "active brewing": from an uncontrollable natural process to a designable, programmable, intelligent production process. By precisely lowering the target reaction energy barrier, the formation cycle of core flavor substances is shortened from "years" to "months" or even "weeks," achieving an order-of-magnitude efficiency improvement and breaking down the "time barrier." Based on market demand, products with different flavor emphases can be produced by adjusting the "target flavor fingerprint" and corresponding field regulation "prescription."

The invention provides a quantum storage structure optimization method for a plane wave basis group Hamiltonian, relates to the field of quantum calculation and quantum chemical simulation, and aims to solve storage and calculation challenges caused by huge scale of a Hamiltonian matrix in quantum calculation. Through structural analysis, double-layer index coding and structured QROM module construction, efficient loading and dynamic calling are achieved. The quantum random access memory routing module supports sub-channel loading, path compression reduces the number of control gates, and resource efficiency and flexibility are improved. The method is suitable for large-scale periodic material simulation, such as crystal structure optimization and electronic state analysis, is in seamless connection with a mainstream quantum algorithm, and remarkably reduces the circuit depth and auxiliary bit requirements.

An apparatus and method are provided for optimizing the use of gas hydrate inhibitors by combining real-time "dew point" measurement with quantum-chemical phase-change analysis. A gas hydrate inhibitor reduces gas moisture; by measuring gas humidity and identifying the "dew type" using two chilled-mirror sensors each equipped with an imaging camera, a "dew coefficient" (0–1) is calculated via quantum chemistry analysis of inhibitor solvation. This mesoscale coefficient is used to monitor fluid phase changes. A general relationship for the water / hydrocarbon "dew coefficient" is derived as a function of changes in Gibbs free energy of dew evaporation (inhibitor solvation), gas temperature and pressure, and gas / liquid density. By combining measured "dew point" and "dew type" with quantum chemistry data of phase transformations "dew coefficient", the optimal inhibitor injection rate is determined, minimizing inhibitor consumption while preventing hydrate formation.

To provide a computer program, an information processing device, an information processing method, and a learning model generation method capable of performing calculation of interaction between molecules faster than quantum chemical calculation.SOLUTION: The computer program causes a computer to execute a process of acquiring a feature value of a complex and a molecule contained in the complex, acquiring a molecular formation energy of the complex and the molecule contained in the complex output by a learning model by inputting the acquired feature value to the learning model that outputs the molecular formation energy of the complex and the molecule contained in the complex when the feature value of the complex and the molecule contained in the complex is input, and estimating an interaction energy between the molecules contained in the complex based on the acquired molecular formation energy.SELECTED DRAWING: Figure 1

This invention relates to the field of combustion dynamics technology, and provides a method for modeling the combustion dynamics of nano-aluminum particles based on molecular reaction dynamics. The method includes: S1 constructing a nano-aluminum particle model; S2 establishing an oxidation combustion reaction system; S3 analyzing molecular trajectories; S4 extracting reaction paths; S5 determining gas-phase reaction kinetic parameters; S6 determining surface reaction kinetic parameters; S7 constructing a heterogeneous combustion kinetic mechanism; and S8 verifying and outputting simulation results. This invention directly extracts reaction paths through molecular dynamic trajectories in the reaction force field, reducing the subjectivity of relying entirely on artificially preset elementary reactions. It supplements key gas-phase and surface reaction parameters through quantum chemical calculations and density functional theory calculations, improving the physicochemical basis of the mechanism parameters. By coupling gas-phase and surface reactions into a heterogeneous combustion kinetic mechanism, it more completely describes the structural evolution process of aluminum nanoparticles from melting, rapid oxidation, partial oxidation to equilibrium.

An apparatus and method are provided for optimizing the use of gas hydrate inhibitors by combining real-time "dew point" measurement with quantum-chemical phase-change analysis. A gas hydrate inhibitor reduces gas moisture; by measuring gas humidity and identifying the "dew type" using two chilled-mirror sensors each equipped with an imaging camera, a "dew coefficient" (0–1) is calculated via quantum chemistry analysis of inhibitor solvation. This mesoscale coefficient is used to monitor fluid phase changes. A general relationship for the water / hydrocarbon "dew coefficient" is derived as a function of changes in Gibbs free energy of dew evaporation (inhibitor solvation), gas temperature and pressure, and gas / liquid density. By combining measured "dew point" and "dew type" with quantum chemistry data of phase transformations "dew coefficient", the optimal inhibitor injection rate is determined, minimizing inhibitor consumption while preventing hydrate formation.

This invention discloses a multi-agent fusion training-free quantum architecture search method for noisy environments, belonging to the field of quantum architecture search technology. Addressing the problems of high noise interference and extremely high training costs for architecture search in the NISQ era, this invention proposes a two-stage training-free screening scheme: the first stage constructs a directed acyclic graph of quantum circuits and uses the path count feature in the circuit structure to quickly coarsely screen low-potential circuits; the second stage integrates four training-free agent indicators—expressive power, trainability, noise perception, and information theory capability—to perform multi-dimensional refined evaluation of candidate circuits. Through a ranking aggregation strategy and Pareto dominance mechanism, it accurately identifies high-fidelity, robust quantum circuit structures in noisy environments without parameter training. This invention performs excellently in quantum chemical simulation and classification tasks, significantly reducing computational resource consumption and improving search efficiency.

The application belongs to the technical field of polymer chemical synthesis, and provides a method for constructing a polar monomer regioselectivity analysis prediction model in copolymerization of ethylene and polar monomers catalyzed by an alpha-diaimine Pd(II) complex, which comprises obtaining transition state energy difference ΔG of 1,2-insertion mode and 2,1-insertion mode of each polar monomer under catalysis of the alpha-diaimine Pd(II) complex, obtaining quantum chemical parameter values corresponding to each polar monomer, and constructing a calculation model of reaction energy difference ΔG of two different insertion modes of each polar monomer under catalysis of the alpha-diaimine Pd(II) complex with respect to the quantum chemical parameters corresponding to each polar monomer. The polar monomer regioselectivity analysis model of the alpha-diaimine Pd(II) complex in copolymerization of ethylene and polar monomers constructed by the method can realize accurate analysis of the regioselectivity of the alpha-diaimine Pd(II) complex in insertion of each polar monomer.

The goal is to automate the determination of the active space, which is useful for quantum chemical calculations. [Solution] The active space determination program obtains occupancy data, which includes data showing the time-series changes in the number of electrons occupied in each of multiple molecular orbitals. Using the occupancy data as input, the program calculates the solution to a mathematical optimization model formulated with constraints that keep the sum of the number of electrons occupied in multiple molecular orbitals constant, and an objective function that gives a relatively higher evaluation to combinations of molecular orbitals whose time-series changes in the number of electrons occupied are negatively correlated with combinations whose time-series changes in the number of electrons occupied when selecting a subset from multiple molecular orbitals to be used in quantum chemical calculations, compared to combinations whose time-series changes in the number of electrons occupied are positively correlated. The program then has the computer execute the calculation and output the result.

The application provides a method for evaluating the response speed and reaction strength of a resin material microwave curing process, so as to select a resin base element material suitable for microwave curing. The method combines molecular dynamics simulation and quantum chemical calculation, and studies the dynamic change process of the resin under the microwave field by introducing an alternating electric field. Specifically, the reaction energy barrier under the microwave field is simulated from the transition state theory; the influence of the microwave on the chemical reaction rate is clarified from the effective collision theory; and the promotion effect of the microwave on the curing activity of the resin base element material is analyzed from different dimensions. Based on the above steps, a selection method is established with temperature, reaction energy barrier and effective collision probability as criteria. The application overcomes the limitation that traditional instruments and equipment cannot accurately in-situ characterize the microwave reaction, can pre-evaluate the design and synthesis of the microwave curing resin base element material, and thus improves the microwave curing efficiency of the resin base composite material and reduces the production cost.

Inhibition of corrosion of low-carbon steel in 1 M hydrochloric acid solution by manufacturing A new organic inhibitor 3,5-dimethyl (Hydroxybenzylenediene)4(4-m-1-pyrozol-H-1 DPHM was diagnosed as aminophenylmethanone 1HNMRFTIR active groups and ingredients by The pyrazole ring is considered non-toxic, CNMR13. It is used in the pharmaceutical industry. The inhibitor molecules also contain nitrogen and oxygen as active centers with electron density that enhances the attraction of the inhibitor molecules to the metal surface through adsorption. The study was conducted at different temperatures (30-60°C) and different inhibitor concentrations using weight loss methods and electrochemical techniques such as voltage. (PDP) and (OCP) open circuit polarization Efficiency, (EIS) and electrochemical impedance technology Inhibition increases with increasing inhibitor concentration and also with increasing temperature, with the maximum inhibition being approximately 89.5%. The results obtained showed It acts as a steel inhibitor (DPHM); therefore, the inhibitor... Low carbon content in hydrochloric acid reduces the corrosion rate. The mechanism of chemisorption is suggested by the direction of inhibition efficiency with temperature change, as well as by the negative free energy values ​​of adsorption, which are greater than [-20 kJ / mol], and the calculated thermodynamic coefficient of adsorption. It reveals that (ΔGads) includes the free energy of adsorption The adsorption process is spontaneous, and adsorption follows an isotherm. FTIR and SEM adsorption of the extract confirms the Linkmayer adsorption. On the steel surface. Quantum chemical theory simulations were used to investigate the inhibition mechanism, revealing The electron donor in the DPHM results was When the steel surface was electron-accepting, mathematical and statistical modeling was used as a powerful tool to explain the data. The exponential model, with a correlation coefficient of 0.992, was the most accurate.

The invention provides a terahertz spectrum-based method for detecting the quantity of feldspar minerals in a weathered stone cultural relic and a method for quantitatively analyzing the weathering degree. The method comprises the following steps: preparing a feldspar mineral standard sample and collecting a terahertz absorption spectrum of the feldspar mineral standard sample; analyzing and determining a specific characteristic absorption peak of a feldspar mineral standard substance in a terahertz wave band by combining a quantum chemistry theory, extracting a characteristic peak parameter, and establishing a quantitative fitting model; performing terahertz scanning on the weathered stone cultural relic sample; extracting specific characteristic peak parameters corresponding to the standard sample, and substituting the specific characteristic peak parameters into a quantitative fitting model and a weathering index calculation formula; calculating the quantity of feldspar minerals in the weathered stone cultural relics and a dimensionless terahertz weathering index; and evaluating the weathering degree of the feldspar minerals in the stone cultural relic sample. According to the method, the specific absorption response of the feldspar minerals in the terahertz frequency band and the change rule of the feldspar minerals along with the weathering process are fully utilized, the quantitative model special for analyzing the weathering state of the minerals in the stone cultural relics is constructed, and the method has the characteristics of being non-destructive, high in sensitivity, capable of achieving quantitative analysis of feldspar mineral weathering and the like. The method is suitable for weathering analysis of stone cultural relics containing feldspar components, and a quantitative basis can be provided for protection and restoration strategies of the stone cultural relics.

A computer-readable recording medium stores therein a number-of-loops adjustment program for causing a computer to execute a process including: determining a maximum number-of-loops when a quantum chemical calculation using a configuration interaction method is executed for a substance under analysis, the maximum number-of-loops being determined based on: a first energy value obtained by the quantum chemical calculation using a first coupled cluster method for the substance under analysis, a second energy value obtained by the quantum chemical calculation using a second coupled cluster method having a different maximum excitation count from the first coupled cluster method for the substance under analysis, and a number-of-loops of the first coupled cluster method when the first energy value is obtained.

The invention provides a wide-temperature-range electrolyte development method and system based on deep learning, and relates to the technical field of electrolyte development, the system comprises an ionic liquid molecular library construction module, the ionic liquid molecular library construction module constructs a molecular library containing cations and anions, and the ionic liquid molecule library construction module screens the positive ions and the negative ions through high-throughput screening to form a candidate ion pair set. According to the wide-temperature-range electrolyte development method and system based on deep learning, an ionic liquid molecular library containing cations and anions is constructed, a high-throughput screening and graph neural network prediction model is adopted for screening and performance prediction of candidate ion pairs, and optimization is performed in combination with quantum chemistry calculation, so that the development efficiency of the wide-temperature-range electrolyte is improved. And finally, synthesizing an electrolyte formula through a micro-fluidic robot platform. Efficient development of the wide-temperature-range electrolyte is realized, and efficient electrochemical performance testing can be carried out in multiple temperature ranges.

The invention provides a molecular design method and a molecular design system based on a genetic algorithm. The molecular design method comprises the following steps: collecting related molecular structure data; simulating molecular properties through quantum chemical calculation to obtain quantum chemical calculation data; constructing a structure-activity relationship model; setting a molecular structure encoding mode to encode the collected molecules, and constructing an initial population; designing a fitness function, and calculating fitness function values of different individuals; selecting part of individuals as parent generations according to the fitness function value, and generating offspring molecules through crossover variation; predicting progeny molecule properties, calculating a fitness function value, and selecting part of progeny molecules to combine with parent molecules to form a new population; and repeating the steps until a stop condition is met, and outputting the optimal fitness molecule. The molecular design method can shorten the cycle of molecular design and development, improve the success rate of finding new molecules and reduce the research and development cost.

The resin composition contains a copolymer precursor (PA), an ethylenically unsaturated compound (e) having a functional group reactive with an acid group, a basic catalyst (B), and a solvent (C), and is characterized in that: the copolymer precursor (PA) contains a structural unit (a-1) having a blocked isocyanate group, a structural unit (a-2) having a hydroxyl group, and a structural unit (a-3) having an acid group; the basic catalyst (B) satisfies the following conditions (1)-(2). Condition (1): the coordination number of the basic catalyst (B) with respect to glycidyl methacrylate, calculated using the radial distribution function of the obtained trajectory, is 0.16 or more, where GAFF2 is the force field, RESP (B3LYP / 6-31G (d)) is the charge, and molecular dynamics calculation is performed under the conditions of 78 DEG C and one atmospheric pressure, and condition (2): the coordination number of the basic catalyst (B) with respect to glycidyl methacrylate, calculated using the radial distribution function of the obtained trajectory, is 0.16 or more in quantum chemistry calculation. After the structure of the basic catalyst (B) is optimized using B3LYP as the generic function and 6-31 G (d) as the primary function, the calculated orbital energy (Harterry) value is-0.250 or more.

The invention provides an organic amine absorbent CO2 load value prediction method based on multi-scale feature fusion, and belongs to the technical field of machine learning and carbon dioxide capture. According to the method, a multi-scale input data architecture is constructed by integrating macroscopic operation conditions, microscopic molecular structure information and mesoscopic quantum chemical parameters. Three machine learning algorithms including XGBoost, random forest and gradient boosting regression are utilized, hyper-parameters are optimized through grid search and k-fold cross validation, and the system compares prediction performance of different input scale combinations. After the model is trained, the prediction performance is evaluated, and the optimal model is selected for CO2 load value prediction. According to the method, the CO2 load value prediction efficiency and accuracy are remarkably improved, the experiment cost is reduced, and the method is suitable for performance prediction of different types of organic amine absorbents and has a good engineering application prospect.

The invention discloses an atmospheric reaction kinetic parameter intelligent prediction method and system fusing multilevel quantum chemical characterization. The method comprises the following steps: acquiring experimental measurement data, respectively acquiring a descriptor table data set and a plurality of quantum chemistry descriptors according to the experimental measurement data, further respectively acquiring a new feature set serving as model input and a reaction rate constant data set serving as model output, and then acquiring an optimal machine learning model according to the input and the output, and the optimal machine learning model is used for predicting the reaction rate constant of the reaction of the organic compound to be detected and the hydroxyl radical. According to the method, parallel training is carried out by integrating models of multiple decision trees, the complex nonlinear relation between molecular structure parameters and reaction kinetics is effectively analyzed, compared with a traditional regression model, the analysis capacity of high-dimensional data such as interpretable quantum chemistry descriptors is remarkably improved, and the calculation complexity is greatly reduced while the prediction precision is guaranteed.

To adjust the maximum number of loops in quantum chemical calculation using a CI method (arrangement interaction method).SOLUTION: For the target molecules 101, the information processor 100 determines the maximum number of loops Max _ loop in the case of executing the quantum chemical calculation using the CI method (for example, the FCI method), based on the first energy value E1 obtained by the quantum chemical calculation using the first combined cluster method (for example, the CCSD method), the second energy value E2 obtained by the quantum chemical calculation using the second combined cluster method (for example, the CCSD (T) method), and the number of loops lp of the first combined cluster method when the first energy value E1 is obtained. For example, the information processor 100 may determine the maximum number of loops Max _ loop based on the number of loops lp such that the value of the maximum number of loops Max _ loop increases as the absolute differential value E _ diff between the first energy value E1 and the second energy value E2 increases.SELECTED DRAWING: Figure 1

The invention relates to the synthesis and characterization of a novel corrosion inhibitor, 1,3,5,7-tetrahexyl-1,3,5,7-tetraazaadamantane-1,3,5,7-tetraium bromide (TTB), used to reduce corrosion in highly concentrated acidic solutions, particularly in oil injection wells. The compound TTB was synthesized through the reaction of hexamine with hexyl bromide in ethanol, and its structure was confirmed using FTIR, 1H-NMR, and 13C-NMR spectroscopy The inhibitory effect of TTB on the corrosion of Low C1018 alloy coupons was demonstrated using gravimetric and polarization techniques in 6M hydrochloric acid at varying temperatures and concentrations. The highest inhibition efficiency was observed to be 97.5% at a temperature of 50 degrees Celsius and a TTB concentration of 200 ppm. The adsorption of TTB on the metal surface follows the Langmuir adsorption isotherm, indicating strong adsorption and a spontaneous, exothermic, and chemically adsorbed process. Further investigations were obtained through quantum chemical calculations and Monte Carlo simulations, which highlighted superior adsorption properties and protective capabilities of TTB compared to traditional inhibitors. These results demonstrate the potential of TTB as an effective corrosion inhibitor in industrial applications, particularly in the oil and gas sector.

Provided herein is a device for generating an asymmetric double well system. The device includes an oscillator; a parametric drive arranged and disposed to bifurcate the oscillator, creating a static effective double well; and an additive drive arranged and disposed to create an asymmetry between the wells. Also provided herein is a method of generating a double well system using the device.

This application discloses a method, apparatus, medium, and device for predicting the thermodynamic properties of fluorinated compound molecules, relating to the fields of computational chemistry and materials simulation. The method includes: performing quantum chemical calculations on a target fluorinated compound molecule to obtain its true potential energy surface; extracting and subtracting the full-strength nonbonding interaction energy of 1-3 atomic pairs within the target fluorinated compound molecule based on the true potential energy surface, eliminating redundant calculations of intramolecular nonbonding interactions, and obtaining a pure harmonic force constant; establishing a dynamic coupling relationship between the nonbonding energy activation factor and temperature, which can adjust the strength of nonbonding interactions according to temperature changes; and loading the pure harmonic force constant in molecular dynamics simulations and dynamically calling the nonbonding energy activation factor corresponding to the dynamic coupling relationship according to the simulation temperature, thereby predicting the thermodynamic properties of the target fluorinated compound molecule from low-temperature solid to high-temperature supercritical fluid phases.

The application relates to the technical field of low-temperature batteries, and discloses a preparation method of a low-temperature-resistant organic liquid flow battery electrolyte, which comprises the following steps: S1, optimizing the composition and proportion of the electrolyte, selecting a bipolar porphyrin molecule as an active material, a low-viscosity ionic liquid as a supporting electrolyte, an ultralow-freezing-point solvent as a cosolvent, and adding a pi-pi stacking enhancer; S2, optimizing the active molecule structure through quantum chemical calculation, calculating the HOMO-LUMO energy level difference, and making the HOMO-LUMO energy level difference be in the interval of 3.0 eV to 5.0 eV; and S3, adjusting the molecular configuration and bond length through quantum tunneling effect calculation. The technical scheme combining quantum tunneling effect and electrochemical stability is introduced, so that the effect of maintaining the stability of the battery in a low-temperature environment is achieved, an accurate low-temperature battery performance evaluation method is provided through the combination of molecular dynamics simulation and experimental verification, and the shortcomings of traditional technologies in predicting the behavior of the battery in a low-temperature environment are overcome.

The invention discloses an organic solar cell design method based on external electric field regulation and control charge transfer dynamics, and belongs to the technical field of organic photoelectric devices. The core of the invention is to provide a universal design method instead of a single device. The method comprises the following steps: aiming at a selected donor-acceptor material pair, simulating key parameters, namely recombination energy lambda, Gibbs free energy change delta G and a change rule of an electron coupling matrix element VDA in a Marcus theory under different external electric field intensities through quantum chemistry calculation; identifying a dominant regulation factor of an external electric field on the charge transfer rate of the material system; and determining an optimal external electric field intensity window which maximizes the charge separation rate (KCS) and minimizes the charge recombination rate (KCR). According to the method, a direct bridge from microcosmic parameter calculation to macroscopic performance optimization is established for the first time, design and preparation of the high-performance organic solar cell can be accurately and efficiently guided, and the cost and period of traditional'trial and error 'research and development are remarkably reduced.

To make it easier to reduce the processing load. [Solution] The information processing device 100 prepares fragments that are 2 / 101 or more of the acquired fragments. The information processing device 100 distributes one atom each from the atoms that are 2 / 101 or more of the acquired fragments, in descending order of the number of orbitals (102), to each of the two or more prepared fragments 110. The information processing device 100 then distributes the remaining atoms from the multiple atoms, excluding the two or more atoms that have already been distributed, to each fragment 110, selecting atoms that are close to the other atoms already distributed to that fragment 110. As a result, the information processing device 100 can reduce the amount of processing required when performing quantum chemical calculations while maintaining the accuracy of quantum chemical calculations in fields such as drug discovery or materials development.

This invention belongs to the field of multiphysics coupled heat and mass transfer simulation technology, specifically disclosing a thin liquid film evaporation simulation system coupled with a gradient electric field and a rotating electric field. The system includes an electric field control device, a multiphysics coupled solver, a machine learning potential function generation unit, a macroscopic fluid dynamics calculation unit, and a dynamic parameter feedback interface. It constructs an electric field-dependent intermolecular potential function using a deep neural network trained on quantum chemical data, and embeds real-time feedback of surface tension and viscosity parameters into the macroscopic fluid equation, achieving cross-scale coupling between microscopic properties and macroscopic flow. Combined with an adaptive time step and interface tracking mechanism, it accurately captures electro-induced interface instability and evaporation dynamics. This invention can accurately predict the evolution behavior of liquid films under electric field control, providing a reliable numerical platform for electric field-enhanced heat dissipation.

A method for selecting a collector for synchronous lead-silver enrichment based on coordination chemistry and electrochemistry includes: acquiring electrochemical information on a solid-solid interaction between a silver mineral and galena; acquiring the galena, the silver mineral, and potential targeted mineral-philic groups of the galena and the silver mineral, and outputting chk files; analyzing the quantum chemical calculation chk files to obtain shape and energy level information of frontier molecular orbitals of related minerals and the mineral-philic groups; preliminarily identifying a targeted mineral-philic group for the silver mineral; thermodynamically, determining whether the targeted mineral-philic group preliminarily identified for the silver mineral demonstrates a better adsorption capacity than other mineral-philic groups for the silver mineral; and calculating solvation free energies of targeted mineral-philic group derivatives with different carbon chain lengths and shapes, and determining a final mineral-philic reagent.