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ReaxFF模块专区[目录]

其他

2020：

  1. J. Chem. Phys.: 新力场：锂离子电池中锂-电解液的溶剂化与反应
  2. J. Phys. Chem. C: 溶剂和添加剂还原分解形成锂离子电池固态电解质界面
  3. Energy:A Molecular Dynamics Study of the Generation of Ethanol for Insulating Paper Pyrolysis
  4. Green Energy & Environment:Understanding the Molecular Structure of HSW Coal at Atomic Level: A Comprehensive Characterization from Combined Experimental and Computational Study

2019：

  1. J. Phys. Chem. C: 水环境硅酸钠玻璃表面反应和浸出
  2. Materials: Thermal Decomposition Properties of Epoxy Resin in SF$_6$/N$_2$ Mixture
  3. J. Eng.: Application of molecular simulation in transformer oil–paper insulation
  4. Small: Simulations of the Oxidation and Degradation of Platinum Electrocatalysts
  5. Computational Materials Science：ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature
  6. International Journal of Hydrogen Energy: Supercritical water gasification of naphthalene over iron oxide catalyst: A ReaxFF molecular dynamics study
  7. Phys. Chem. Chem. Phys.: Experimental and theoretical elucidation of catalytic pathways in TiO2-initiated prebiotic polymerization
  8. IEEE Transactions on Plasma Science: Movement Behavior and Partial Discharge of the Single Metallic Particle in GIS at Operated Voltage
  9. RSC Advances: Design of ultrathin hybrid membranes with improved retention efficiency of molecular dyes
  10. Ind. Eng. Chem. Res：Synergistic Mechanism of Ni Catalyst and Supercritical Water during Refractory Organic Wastewater Treatment
  11. Journal of Materials Chemistry A ：Hydroxide transport and chemical degradation in anion exchange membranes: a combined reactive and non-reactive molecular simulation study
  12. Composites Part B: Engineering：Influence of layered nanofillers on the mechanical properties and thermal degradation of polyacrylicester polymer: Theoretical and experimental investigations
  13. International Journal of Hydrogen Energy:Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations
  14. Wind Energy: Electrical and thermal performance of different core materials applied in wind turbine blades under lightning strikes
  15. Phys. Chem. Chem. Phys.: Evaluation of the effect of nickel clusters on the formation of incipient soot particles from polycyclic aromatic hydrocarbons via ReaxFF molecular dynamics simulations
  16. Fuel: ReaxFF MD simulations of petroleum coke CO2 gasification examining the S/N removal mechanisms and CO/CO2 reactivity
  17. J. Phys. Chem. C: Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study
  18. Energy & Fuels：Reductive Gaseous (H2/NH3) Desulfurization and Gasification of High-Sulfur Petroleum Coke via Reactive Force Field Molecular Dynamics Simulations
  19. Molecular Simulation: Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics
  20. Materials Science and Engineering: Reactive Molecular Dynamics Simulation of Transformer Oil Pyrolysis Based on ReaxFF Reactive Force Field
  21. J. Chem. Theory Comput: Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions
  22. Vietnam Journal of Chemistry: Molecular dynamics simulation of the interaction between human CD38 and some quinoline derivative inhibitors using reactive force field
  23. RSC Adv.：Reactive molecular dynamics study of the decomposition mechanism of the environmentally friendly insulating medium C3F7CN
  24. Journal of the Chinese Chemical Society：Cracking of n‐octadecane: A molecular dynamics simulation
  25. Carbon：Analyses of oxidation process for isotropic pitch-based carbon fibers using model compounds
  26. Journal of Thermal Analysis and Calorimetry：Theoretical study on the structure transition under the thermal decomposition of MgCl2·H2O
  27. Chemical Engineering Journal：Insight into the decomposition mechanism of C6F12O-CO2 gas mixture
  28. Chemical Engineering Journal：N-doped activated carbon from used dyeing wastewater adsorbent as a metal-free catalyst for acetylene hydrochlorination
  29. The Journal of Engineering： Application of molecular simulation in transformer oil–paper insulation

2018：

  1. Energy & Fuels：A ReaxFF-Based Molecular Dynamics Simulation of the Pyrolysis Mechanism for Polycarbonate
  2. Molecular Simulation：Blending effect between n-decane and toluene in oxidation: a ReaxFF study
  3. INTERNATIONAL JOURNAL OF ENERGY RESEARCH：Study of pyrolysis of brown coal and gasification of coal‐water slurry using the ReaxFF reactive force field
  4. Phys. Chem. Chem. Phys.: Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2−x(PO4)3 (LATP)
  5. Combustion and Flame：ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion
  6. Polymer：Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments
  7. Chemical Engineering Journal：Decomposition mechanism of the C5-PFK/CO2 gas mixture as an alternative gas for SF6
  8. Journal of Fluorine Chemistry：Decomposition characteristics of C5F10O/air mixture as substitutes for SF6 to reduce global warming
  9. Polymer：Reactive molecular dynamics simulation for analysis of thermal decomposition of oligomeric polyacrylicester model nanocomposite and its experimental verification
  10. Journal of Energy Storage: Epsomite dehydration: A molecular dynamics study

2017：

  1. Computational Materials Science: Multiscale electro-mechanical modeling of carbon nanotube composites
  2. J. Phys. Chem. C：ReaxFF Molecular Dynamic Simulations of ZnO Nanocluster and Films in H2 Atmosphere
  3. European Journal of Mechanics - B/Fluids：Diffusive transport of water in magnesium chloride dihydrate under various external conditions for long term heat storage: A ReaxFF-MD study
  4. Physical Review Materials：Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers
  5. Journal of Molecular Spectroscopy：Thermal self polymerization investigated by microwave molecular spectroscopy – Rotational characterization of the methyl methacrylate dimer
  6. Carbon：Carbon materials with controlled edge structures

2016：

  1. Theoretical Chemistry Accounts：The role of the oxide shell on the stability and energy storage properties of MWCNT@TiO _2 nanohybrid materials used in Li-ion batteries
  2. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY：Neural network and ReaxFF comparison for Au properties
  3. International Journal of Hydrogen Energy：Molecular dynamic investigation on hydrogen production by polycyclic aromatic hydrocarbon gasification in supercritical water
  4. International Journal of Hydrogen Energy：Molecular dynamic investigation on hydrogen production by furfural gasification in supercritical water
  5. Fuel Processing Technology：Reactive force field simulation studies on the combustion behavior of n-octanol
  6. RSC Advances: Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation
  7. J. Phys. Chem. Lett.：Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics
  8. International Journal of Hydrogen Energy：Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation
  9. Polymer Degradation and Stability：Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation
  10. Advanced Studies in Theoretical Physics: Study of Thermal Instability of HMX Crystalline Polymorphs with and without Molecular Vacancies Using Reactive Force Field Molecular Dynamics
  11. The Journal of Physical Chemistry C: Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate
  12. Small: Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution

2015：

  1. Polymer Degradation and Stability：A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of polyimide
  2. Theoretical Chemistry Accounts：The effects of internal molecular dynamics on the evaporation/condensation of n-dodecane
  3. Energy & Fuels：Initial Pyrolysis Mechanism of Oil Shale Kerogen with Reactive Molecular Dynamics Simulation
  4. J. Phys. Chem. C：Dropping a Droplet of Cysteine Molecules on a Rutile (110) Interface: Reactive versus Nonreactive Classical Molecular Dynamics Simulations
  5. Polymer Degradation and Stability：Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation
  6. Langmuir: Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces

2014：

  1. Fuel：Preliminary understanding of initial reaction process for subbituminous coal pyrolysis with molecular dynamics simulation
  2. Journal of Analytical and Applied Pyrolysis：Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field
  3. PROPELLANTS EXPLOSIVES PYROTECHNICS：Calculation of Decomposition Products from Components of Gunpowder by using ReaxFF Reactive Force Field Molecular Dynamics and Thermodynamic Calculations of Equilibrium Composition
  4. nano letter: Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics
  5. J. Phys. Chem. C: A Computational Study of the Adsorption and Reactive Dynamics of Diglycine on Cu(110)

2013：

  1. J. Phys. Chem. C: ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces
  2. Combustion and Flame：Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations
  3. Phys. Chem. Chem. Phys.: Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field
  4. Langmuir: Theoretical Simulations of Structure and X-ray Photoelectron Spectra of Glycine and Diglycine Adsorbed on Cu(110)

2012：

  1. Combustion and Flame：Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
  2. J. Phys. Chem. C： RETURN TO ISSUEPREVARTICLENEXT Journey toward the Surface: How Glycine Adsorbs on Titania in Water Solution
  3. The Journal of Physical Chemistry A: Simulating a Molecular Machine in Action
adf/reaxffhighlight.1590895680.txt.gz · 最后更改: 2020/05/31 11:28 由 liu.jun

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