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ReaxFF应用案例：反应分子动力学

精选案例

2023

  1. 【燕山大学赵登教授课题组】同位素示踪法和原位DRIFTS分析混合气氛气化过程中H2O和O2与焦炭的相互作用, Fuel, 2023, 337, 127173
  2. 【中南大学肖劲-仲奇凡教授课题组】锂离子电池用导电炭黑微观结构建模及基于ReaxFF与DFT的电化学反应机理研究, Energy&Fuels, 2023
  3. 聚合物热解的粗粒分子动力学中尺度模拟参数研究, ACS Appl. Mater. Interfaces, 2023, https://doi.org/10.1021/acsami.3c04192
  4. 有缺陷的联吡啶共价三嗪框架上铂固定化增强太阳能CO2光还原制甲酸, Adv. Sustainable Syst. 2023, 2300071
  5. 【中南大学仲奇凡教授课题组】通过13C-NMR、MALDI-TOF-MS、SAXS和ReaxFF MD研究改性煤沥青的分子表征和原子级焦化演化, Fuel, 2023
  6. 【宁夏大学白红存教授课题组】基于ReaxFF MD模拟探索化学链燃烧中芳香族片段解聚的反应机制及复杂反应网络
  7. 【国内课题组】ReaxFF模拟和实验验证甲醇和乙醇对正癸烷热解过程的影响, Journal of Molecular Liquids, 2023, DOI:10.1016/j.molliq.2023.121627
  8. 【宁夏大学白红存教授课题组】在分子和颗粒尺度上揭示HSW煤燃烧的反应机理和氮转化(Powder Technology 2023)

2022

  1. Aldonic酸在金电极上电催化还原为Aldose(ACS Sustainable Chemistry & Engineering 2022)
  2. 【安徽工业大学顾铭言课题组】添加H2的C2H2燃烧中碳烟生长机理：反应分子动力学研究(International Journal of Hydrogen Energy 2022)
  3. 基于ReaxFF的偶氮苯衍生物非绝热动力学方法与力场训练(J. Chem. Phys.2022)
  4. 锂离子电池石墨负极eReaxFF力场的开发与应用(Journal of The Electrochemical Society 2022)
  5. 蛋白质聚集体热解产生的超轻气凝胶——实验与ReaxFF模拟(Materials Today 2022)
  6. 【天津大学刘国柱教授课题】超临界流体的不均性分布及其对反应行为的影响(JACS Au 2022)
  7. 【中南大学仲奇凡教授课题组】基于HRTEM探究多温度段煅后石油焦的微观结构特征演变及多尺度建模(Fuel 2022)
  8. 【国内课题组】伊利石层间阳离子与二氧化碳矿化机理的分子动力学模拟与实验研究(Journal of CO2 Utilization 2022)
  9. 【山东大学赵彤教授课题组】基于ReaxFF的分子动力学模拟血浆中OH自由基与癌细胞线粒体中琥珀酸脱氢酶之间的相互作用(Plasma Processes and Polymers 2022)
  10. 使用ReaxFF研究交联环氧聚合物的湿热降解(ACS Appl. Polym. Mater. 2022)
  11. 使用ReaxFF对新型石墨烯-玻璃碳混合材料的研究(Carbon 2022)
  12. 【宁夏大学白红存教授课题组】Fe/Co掺杂镍基载氧体的化学链燃烧反应机理和性能(Fuel ProcessingTechnology 2022)
  13. 利用ReaxFF模拟理解生物基复合材料(PNAS 2022)
  14. 聚四氟乙烯如何润滑铁：反应分子动力学的原子论观点(ACS Appl. Mater. Interfaces 2022)
  15. 等离子体纳米颗粒中的光共振热降解(Nanoscale 2021)

2021

  1. 碳纤维增强玻璃聚合物材料中的疲劳逆转(Carbon 2021)
  2. 化学-酶功能化可持续纤维素膜：区域选择性对离子捕获和防污行为的影响(Carbohydrate Polymers 2021)
  3. 使用ReaxFF研究卤化物钙钛矿的不稳定性(J. Phys. Chem. Lett. 2021)
  4. 水钠锰矿电容机理的实验与模拟研究(Nat. Mater. 2021)
  5. 生物衍生二氧环烷燃料的热解(Fuel 2021)
  6. 氟化氢刻蚀二氧化硅的ReaxFF分子动力学模拟(ACS Omega 2021)
  7. 采用理论模拟、在线光电离质谱和热重-DSC-红外-质谱揭示N-脒基脲二硝酰胺盐的热解机理(Combustion and Flame 2021)
  8. 类异戊二烯烃对薄荷烷高温热解的ReaxFF分子动力学模拟(J Anal Appl Pyrolysis 2021)

2020

  1. SF6气体热解力场的建立(J. Phys. D: Appl. Phys. 2020)
  2. 200°C下纳米蒙脱石与水和甲酸作用产生界面的反应性和形态
  3. Bond Boost加速方法用于柠檬酸盐聚合物生物降解模拟(Phys. Chem. B 2020)
  4. 超临界温度下电解质-水体系模拟(J. Chem. Phys 2020)
  5. 酸浸表面对钠钙硅酸盐玻璃压痕开裂的影响(J Non-Cryst Solids 2020)
  6. 锂离子电池锂-电解液的溶剂化与反应(J. Chem. Phys. 2020)
  7. 锂离子电池溶剂与添加剂还原分解形成固态电解质界面(J. Phys. Chem. C 2020)
  8. 高岭石的热致结构、化学转变(Chem. Mater. 2020)

2019及更早

  1. GCMC模拟铂电催化氧化、失活(Small2019, Angew.2017)
  2. 药物释放过程模拟（Phys. Chem. Chem. Phys. 2019）
  3. 水环境下硅酸钠玻璃的表面反应性和浸出：Reaxff分子动力学研究(J. Phys. Chem. C 2019)
  4. LiCl、NaCl、KCl水溶液体系的ReaxFF模拟(Comp Mater Sci 2019)
  5. 石油焦热解和燃烧过程中的脱硫机理(Combustion and Flame 2018)
  6. 化学气相沉积形成氮化硼晶核（J. Phys. Chem. C，2018）
  7. 纳米纤维素−氧化石墨烯的生物杂化：先进显微镜技术与ReaxFF模拟揭示自组装和铜离子吸附（ACS Nano, 2018）
  8. 在近环境压力下Pt（111）稳定表面氧化物的生长（Angew. Chem. Int. Ed., 2017）
  9. 反应力场研究石墨电极的钠离子的注入(Phys. Chem. Chem. Phys. 2016)
  10. 多环芳烃在超临界水氛围气化生成氢气(Int. J. Hydrogen Energ 2016)
  11. 二氧化钛表面的半胱氨酸液滴的ReaxFF模拟(2015)
  12. TiO2纳米晶体定向的聚集(Nano Lett.，2014)
  13. ReaxFF模拟焦煤的燃烧(Combustion and Flame, 2012)
  14. 电气工程[目录]

其他案例

2023：

  1. J. Phys. Chem. C: Exploring the Interaction of Water with Open Metal Sites in MIL-101(Cr) by 1H NMR Relaxometry and ReaxFF Molecular Dynamics Simulations
  2. J. Phys. Chem. C: 电解质的选择对钛酸氢质子耦合电化学反应选择性的影响
  3. Modelling and Optimisation of Solar Thermal Waste to Fuel Pyrolysis for Increased Daily Production, 博士论文, Swinburne University of Technology, Hawthorn
  4. Enhancing ReaxFF for Molecular Dynamics Simulations of Lithium-Ion Batteries: An interactive reparameterization protocol, arxiv.org
  5. Energy Storage and Saving, 【哈尔滨工业大学】苯酚超临界水气化制氢降解途径的ReaxFF-MD模拟研究
  6. ACS Omega：【中南大学仲奇凡教授课题组】利用ReaxFF-MD模拟研究石油焦CO2/H2O混合物气化及S/N去除机理

2022：

  1. Journal of The Electrochemical Society：锂离子电池石墨负极eReaxFF力场的开发与应用
  2. International Journal of Mechanical Sciences：原子氧和N2轰击下热防护纳米复合材料的高温腐蚀
  3. Solid Fuel Chemistry: 基于实验和多尺度计算描述的杨长湾次烟煤分子结构研究
  4. International Journal of Quantum Chemistry：层状碳化硅作为锂离子电池负极的第一性原理研究

2021：

  1. Nanoscale：等离子体纳米颗粒中的光共振热降解
  2. Carbon：碳纤维增强玻璃聚合物材料中的疲劳逆转
  3. Energy Reports：加氢乙炔燃烧中烟尘形成的反应分子动力学模拟
  4. Carbohydrate Polymers：化学-酶功能化可持续纤维素膜：区域选择性对离子捕获和防污行为的影响
  5. J. Phys. Chem. Lett.：使用ReaxFF研究卤化物钙钛矿的不稳定性
  6. Journal of the Energy Institute:通过ReaxFF分子动力学模拟和热解-气相色谱/质谱，分析CH4、C2H4中添加H2，烟灰形成机理
  7. Journal of Cleaner Production：两种抗生素（阿莫西林和甲硝唑）的水热解构
  8. Nat. Mater.：水钠锰矿电容机理的实验与模拟研究
  9. INT J HYDROGEN ENERG：甲烷和乙烯燃烧中碳烟颗粒的形成：反应分子动力学研究
  10. Fuel：生物衍生二氧环烷燃料的热解
  11. J SUPERCRIT FLUID：制药废料中两种激素（肾上腺素和孕酮）的亚临界水热解构
  12. J ENVIRON ENG：药物废物中局麻药（布比卡因和利多卡因）的水热解构
  13. International Journal of Hydrogen Energy:超临界水中苯并噻吩气化制氢过程中硫迁移的分子动力学研究
  14. ACS Omega:氟化氢刻蚀二氧化硅的ReaxFF分子动力学模拟
  15. FirePhysChem: 5-硝基-2,4-二氢-3H-1,2,4-三唑-3-酮（NTO）在线光离子化质谱分析及理论模拟研究
  16. Combustion and Flame:采用理论模拟、在线光电离质谱和热重-DSC-红外-质谱揭示N-脒基脲二硝酰胺盐的热解机理(Combustion and Flame 2021)
  17. J Anal Appl Pyrolysis：类异戊二烯烃对薄荷烷高温热解的ReaxFF分子动力学模拟

2020：

  1. J. Phys. D: Appl. Phys.：SF6气体热解力场的建立
  2. Journal of Molecular Liquids:超临界水中吲哚气化制氢过程中氮迁移的分子动力学研究
  3. Phys. Chem. B：Bond Boost加速方法用于柠檬酸盐聚合物生物降解模拟
  4. chemrxiv.org: 200°C下纳米蒙脱石与水和甲酸相互作用产生的界面反应性和形态：反应分子动力学模拟，红外光谱学和X射线散射测量
  5. Eclética Química Journal:Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: A theoretical study of hyperfine inter-actions for CAs in MRI
  6. Top. Catal.: 铂纳米粒子的构效关系探讨
  7. J. Chem. Phys: 超临界温度下电解质-水体系的ReaxFF分子动力学模拟
  8. Chem. Mater.：高岭石的热致结构、化学转变
  9. Journal of Non-Crystalline Solids: 酸浸表面处理对钠钙硅酸盐玻璃压痕开裂的影响
  10. J. Chem. Phys.: 新力场：锂离子电池中锂-电解液的溶剂化与反应
  11. 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
  12. Energy:A Molecular Dynamics Study of the Generation of Ethanol for Insulating Paper Pyrolysis
  13. Green Energy & Environment:Understanding the Molecular Structure of HSW Coal at Atomic Level: A Comprehensive Characterization from Combined Experimental and Computational Study

2019：

  1. Small：铂电催化剂氧化和降解的模拟
  2. J. Phys. Chem. C: 水环境硅酸钠玻璃表面反应和浸出
  3. Materials: Thermal Decomposition Properties of Epoxy Resin in SF$_6$/N$_2$ Mixture
  4. J. Eng.: Application of molecular simulation in transformer oil–paper insulation
  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. ACS Nano：纳米纤维素−氧化石墨烯的生物杂化：先进显微镜技术与ReaxFF模拟揭示自组装和铜离子吸附
  2. Energy & Fuels：A ReaxFF-Based Molecular Dynamics Simulation of the Pyrolysis Mechanism for Polycarbonate
  3. Molecular Simulation：Blending effect between n-decane and toluene in oxidation: a ReaxFF study
  4. INTERNATIONAL JOURNAL OF ENERGY RESEARCH：Study of pyrolysis of brown coal and gasification of coal‐water slurry using the ReaxFF reactive force field
  5. Phys. Chem. Chem. Phys.: Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2−x(PO4)3 (LATP)
  6. Combustion and Flame：ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion
  7. Polymer：Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments
  8. Chemical Engineering Journal：Decomposition mechanism of the C5-PFK/CO2 gas mixture as an alternative gas for SF6
  9. Journal of Fluorine Chemistry：Decomposition characteristics of C5F10O/air mixture as substitutes for SF6 to reduce global warming
  10. Polymer：Reactive molecular dynamics simulation for analysis of thermal decomposition of oligomeric polyacrylicester model nanocomposite and its experimental verification
  11. Journal of Energy Storage: Epsomite dehydration: A molecular dynamics study

2017：

  1. Angew. Chem. Int. Ed.：近环境压力下Pt（111）表面稳定氧化物的生长
  2. Computational Materials Science: Multiscale electro-mechanical modeling of carbon nanotube composites
  3. J. Phys. Chem. C：ReaxFF Molecular Dynamic Simulations of ZnO Nanocluster and Films in H2 Atmosphere
  4. 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
  5. Physical Review Materials：Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers
  6. Journal of Molecular Spectroscopy：Thermal self polymerization investigated by microwave molecular spectroscopy – Rotational characterization of the methyl methacrylate dimer
  7. Carbon：Carbon materials with controlled edge structures

2016：

  1. Phys. Chem. Chem. Phys.：反应力场研究石墨电极的钠离子的注入
  2. 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
  3. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY：Neural network and ReaxFF comparison for Au properties
  4. International Journal of Hydrogen Energy：多环芳烃在超临界水氛围气化生成氢气
  5. International Journal of Hydrogen Energy：Molecular dynamic investigation on hydrogen production by furfural gasification in supercritical water
  6. Fuel Processing Technology：Reactive force field simulation studies on the combustion behavior of n-octanol
  7. RSC Advances: Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation
  8. J. Phys. Chem. Lett.：Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics
  9. International Journal of Hydrogen Energy：Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation
  10. Polymer Degradation and Stability：Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation
  11. Advanced Studies in Theoretical Physics: Study of Thermal Instability of HMX Crystalline Polymorphs with and without Molecular Vacancies Using Reactive Force Field Molecular Dynamics
  12. 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
  13. 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：二氧化钛表面的半胱氨酸液滴的ReaxFF模拟
  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: TiO2纳米晶体定向的聚集
  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：ReaxFF模拟焦煤的燃烧
  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/paperofreaxff.1699239360.txt.gz · 最后更改: 2023/11/06 10:56 由 liu.jun

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