| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 |
| adf:reaxffhighlight [2021/03/27 21:27] – [2018：] liu.jun | adf:reaxffhighlight [2021/07/13 10:28] (当前版本) – 移除 liu.jun |
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| ======ReaxFF模块专区[目录]====== | |
| * [[https://iopscience.iop.org/article/10.1088/1361-6463/abce2b/meta|SF6气体热解力场的建立(J. Phys. D: Appl. Phys. 2020)]] | |
| * [[https://www.fermitech.com.cn/ams/ams_application/reaxffhighlight201803|铂使用巨正则系综反应力场模拟铂电催化剂的氧化与失活（Small 2019, Angew. 2017）]] | |
| * [[https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra04435c|分子染料高截留超薄杂化膜的设计（RSC Adv. 2019）]] | |
| * [[https://www.fermitech.com.cn/ams/ams_application/Reaxffhighlight-201901|ReaxFF分子动力学模拟药物释放过程（Phys. Chem. Chem. Phys. 2019）]] | |
| * [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b02940|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)]] | |
| * [[https://www.fermitech.com.cn/ams/ams_application/reaxffhighlight201803|铂电催化剂的氧化与失活的反应力场巨正则系综模拟(Small 2019)]] | |
| * [[https://www.sciencedirect.com/science/article/pii/S0927025619306482|LiCl、NaCl、KCl水溶液体系的ReaxFF模拟(Comp Mater Sci 2019)]] | |
| * [[https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b03929|高岭石的热致结构、化学转变的反应分子动力学模拟和X射线散射测量(Chem. Mater. 2019)]] | |
| * [[http://www.fermitech.com.cn/adf/adf_application/highlight-081|化学气相沉积形成氮化硼晶核（J. Phys. Chem. C，2018）]] | |
| * [[http://www.fermitech.com.cn/adf/adf_application/highlight-079|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）]] | |
| * [[https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201609317|在近环境压力下Pt（111）稳定表面氧化物的生长（Angew. Chem. Int. Ed., 2017）]] | |
| * [[http://www.fermitech.com.cn/adf/highlight-058|反应力场研究石墨电极的钠离子的注入(Phys. Chem. Chem. Phys., 2016)]] | |
| * [[http://www.fermitech.com.cn/adf-highlight-015|多环芳烃在超临界水氛围气化生成氢气(2016)]] | |
| * [[http://www.fermitech.com.cn/adf-highlight-012|二氧化钛表面的半胱氨酸液滴的ReaxFF模拟(2015)]] | |
| * [[http://www.fermitech.com.cn/adf/highlight-033|TiO2纳米晶体定向的聚集(Nano Lett.，2014)]] | |
| * [[http://www.fermitech.com.cn/adf/highlight-056|ReaxFF模拟焦煤的燃烧(Combustion and Flame, 2012)]] | |
| |
| =====其他===== | |
| ====2021：==== | |
| - <color red>Combustion and Flame</color>:[[adf:reaxffhighlight202101]] | |
| ====2020：==== | |
| - Journal of Molecular Liquids:[[https://www.sciencedirect.com/science/article/pii/S0167732220370112|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]] | |
| - chemrxiv.org: [[https://chemrxiv.org/ndownloader/files/25179902|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]] | |
| - Eclética Química Journal:[[http://revista.iq.unesp.br/ojs/index.php/ecletica/article/viewFile/1121/1033|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]] | |
| - Top. Catal.: [[https://link.springer.com/article/10.1007/s11244-020-01324-w|铂纳米粒子的构效关系探讨]] | |
| - J. Chem. Phys: [[https://aip.scitation.org/doi/full/10.1063/5.0006676|超临界温度下电解质-水体系的ReaxFF分子动力学模拟]] | |
| - Journal of Non-Crystalline Solids: [[https://www.sciencedirect.com/science/article/abs/pii/S002230932030257X|酸浸表面处理对钠钙硅酸盐玻璃压痕开裂的影响]] | |
| - J. Chem. Phys.: [[https://aip.scitation.org/doi/full/10.1063/5.0003333|新力场：锂离子电池中锂-电解液的溶剂化与反应]] | |
| - J. Phys. Chem. C: [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10535|溶剂和添加剂还原分解形成锂离子电池固态电解质界面]] | |
| - Energy:[[https://www.mdpi.com/1996-1073/13/1/265/pdf|A Molecular Dynamics Study of the Generation of Ethanol for Insulating Paper Pyrolysis]] | |
| - Green Energy & Environment:[[https://www.sciencedirect.com/science/article/pii/S2468025720300327|Understanding the Molecular Structure of HSW Coal at Atomic Level: A Comprehensive Characterization from Combined Experimental and Computational Study]] | |
| ====2019：==== | |
| - J. Phys. Chem. C: [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b02940|水环境硅酸钠玻璃表面反应和浸出]] | |
| - Materials: [[https://www.mdpi.com/1996-1944/12/1/75|Thermal Decomposition Properties of Epoxy Resin in SF$_6$/N$_2$ Mixture]] | |
| - J. Eng.: [[https://ieeexplore.ieee.org/document/8694702|Application of molecular simulation in transformer oil–paper insulation]] | |
| - <color red>Small</color>: [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/smll.201905159|Simulations of the Oxidation and Degradation of Platinum Electrocatalysts]] | |
| - Computational Materials Science：[[https://www.sciencedirect.com/science/article/pii/S0927025619306482|ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature]] | |
| - International Journal of Hydrogen Energy: [[https://www.sciencedirect.com/science/article/abs/pii/S0360319919336638|Supercritical water gasification of naphthalene over iron oxide catalyst: A ReaxFF molecular dynamics study]] | |
| - Phys. Chem. Chem. Phys.: [[https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp00167k/unauth#!divAbstract|Experimental and theoretical elucidation of catalytic pathways in TiO2-initiated prebiotic polymerization]] | |
| - IEEE Transactions on Plasma Science: [[https://ieeexplore.ieee.org/abstract/document/8809902|Movement Behavior and Partial Discharge of the Single Metallic Particle in GIS at Operated Voltage]] | |
| - RSC Advances: [[https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra04435c|Design of ultrathin hybrid membranes with improved retention efficiency of molecular dyes]] | |
| - Ind. Eng. Chem. Res：[[https://pubs.acs.org/doi/abs/10.1021/acs.iecr.8b05352|Synergistic Mechanism of Ni Catalyst and Supercritical Water during Refractory Organic Wastewater Treatment]] | |
| - Journal of Materials Chemistry A ：[[https://pubs.rsc.org/en/content/articlelanding/2019/ta/c8ta10651g/unauth#!divAbstract|Hydroxide transport and chemical degradation in anion exchange membranes: a combined reactive and non-reactive molecular simulation study]] | |
| - Composites Part B: Engineering：[[https://www.sciencedirect.com/science/article/pii/S1359836818328324|Influence of layered nanofillers on the mechanical properties and thermal degradation of polyacrylicester polymer: Theoretical and experimental investigations]] | |
| - International Journal of Hydrogen Energy:[[https://www.sciencedirect.com/science/article/abs/pii/S0360319919329532|Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations]] | |
| - Wind Energy: [[https://onlinelibrary.wiley.com/doi/abs/10.1002/we.2392|Electrical and thermal performance of different core materials applied in wind turbine blades under lightning strikes]] | |
| - Phys. Chem. Chem. Phys.: [[https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp00354a/unauth#!divAbstract|Evaluation of the effect of nickel clusters on the formation of incipient soot particles from polycyclic aromatic hydrocarbons via ReaxFF molecular dynamics simulations]] | |
| - Fuel: [[https://www.sciencedirect.com/science/article/pii/S001623611931405X|ReaxFF MD simulations of petroleum coke CO2 gasification examining the S/N removal mechanisms and CO/CO2 reactivity]] | |
| - J. Phys. Chem. C: [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b02940|Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study]] | |
| - Energy & Fuels：[[https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.9b01425|Reductive Gaseous (H2/NH3) Desulfurization and Gasification of High-Sulfur Petroleum Coke via Reactive Force Field Molecular Dynamics Simulations]] | |
| - Molecular Simulation: [[https://www.tandfonline.com/doi/abs/10.1080/08927022.2019.1646911|Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics]] | |
| - Materials Science and Engineering: [[https://iopscience.iop.org/article/10.1088/1757-899X/486/1/012029/meta|Reactive Molecular Dynamics Simulation of Transformer Oil Pyrolysis Based on ReaxFF Reactive Force Field]] | |
| - J. Chem. Theory Comput: [[https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00687|Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions]] | |
| - Vietnam Journal of Chemistry: [[https://onlinelibrary.wiley.com/doi/abs/10.1002/vjch.201900073|Molecular dynamics simulation of the interaction between human CD38 and some quinoline derivative inhibitors using reactive force field]] | |
| - RSC Adv.：[[https://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra09959b|Reactive molecular dynamics study of the decomposition mechanism of the environmentally friendly insulating medium C3F7CN]] | |
| - Journal of the Chinese Chemical Society：[[https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.201800245|Cracking of n‐octadecane: A molecular dynamics simulation]] | |
| - <color red>Carbon</color>：[[https://www.sciencedirect.com/science/article/pii/S0008622318309412|Analyses of oxidation process for isotropic pitch-based carbon fibers using model compounds]] | |
| - Journal of Thermal Analysis and Calorimetry：[[https://link.springer.com/article/10.1007/s10973-019-08738-z|Theoretical study on the structure transition under the thermal decomposition of MgCl2·H2O]] | |
| - Chemical Engineering Journal：[[https://www.sciencedirect.com/science/article/pii/S1385894718321284|Insight into the decomposition mechanism of C6F12O-CO2 gas mixture]] | |
| - Chemical Engineering Journal：[[https://www.sciencedirect.com/science/article/pii/S1385894719307764|N-doped activated carbon from used dyeing wastewater adsorbent as a metal-free catalyst for acetylene hydrochlorination]] | |
| - The Journal of Engineering： [[https://ieeexplore.ieee.org/abstract/document/8694702/|Application of molecular simulation in transformer oil–paper insulation]] | |
| |
| ====2018：==== | |
| - Energy & Fuels：[[https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.7b03332|A ReaxFF-Based Molecular Dynamics Simulation of the Pyrolysis Mechanism for Polycarbonate]] | |
| - Molecular Simulation：[[https://www.tandfonline.com/doi/abs/10.1080/08927022.2017.1334882|Blending effect between n-decane and toluene in oxidation: a ReaxFF study]] | |
| - INTERNATIONAL JOURNAL OF ENERGY RESEARCH：[[https://onlinelibrary.wiley.com/doi/abs/10.1002/er.4029|Study of pyrolysis of brown coal and gasification of coal‐water slurry using the ReaxFF reactive force field]] | |
| - Phys. Chem. Chem. Phys.: [[https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03586e/unauth#!divAbstract|Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2−x(PO4)3 (LATP)]] | |
| - <color red>Combustion and Flame</color>：[[https://www.sciencedirect.com/science/article/abs/pii/S001021801830395X|ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion]] | |
| - <color red>Polymer</color>：[[https://www.sciencedirect.com/science/article/pii/S0032386118310279|Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments]] | |
| - Chemical Engineering Journal：[[https://www.sciencedirect.com/science/article/pii/S1385894717319630|Decomposition mechanism of the C5-PFK/CO2 gas mixture as an alternative gas for SF6]] | |
| - Journal of Fluorine Chemistry：[[https://www.sciencedirect.com/science/article/abs/pii/S002211391730550X|Decomposition characteristics of C5F10O/air mixture as substitutes for SF6 to reduce global warming]] | |
| - <color red>Polymer</color>：[[https://www.sciencedirect.com/science/article/pii/S0032386117312144|Reactive molecular dynamics simulation for analysis of thermal decomposition of oligomeric polyacrylicester model nanocomposite and its experimental verification]] | |
| - Journal of Energy Storage: [[https://www.sciencedirect.com/science/article/pii/S2352152X18303359|Epsomite dehydration: A molecular dynamics study]] | |
| |
| ====2017：==== | |
| - Computational Materials Science: [[https://www.sciencedirect.com/science/article/pii/S0927025617302112|Multiscale electro-mechanical modeling of carbon nanotube composites]] | |
| - J. Phys. Chem. C：[[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b07461|ReaxFF Molecular Dynamic Simulations of ZnO Nanocluster and Films in H2 Atmosphere]] | |
| - European Journal of Mechanics - B/Fluids：[[https://www.sciencedirect.com/science/article/abs/pii/S0997754616301807|Diffusive transport of water in magnesium chloride dihydrate under various external conditions for long term heat storage: A ReaxFF-MD study]] | |
| - Physical Review Materials：[[https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.1.065406|Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers]] | |
| - Journal of Molecular Spectroscopy：[[https://www.sciencedirect.com/science/article/abs/pii/S0022285218301541|Thermal self polymerization investigated by microwave molecular spectroscopy – Rotational characterization of the methyl methacrylate dimer]] | |
| - <color red>Carbon</color>：[[https://www.sciencedirect.com/science/article/pii/S0008622317306905|Carbon materials with controlled edge structures]] | |
| |
| ====2016：==== | |
| |
| - Theoretical Chemistry Accounts：[[https://link.springer.com/article/10.1007/s00214-016-1940-7|The role of the oxide shell on the stability and energy storage properties of MWCNT@TiO _2 nanohybrid materials used in Li-ion batteries]] | |
| - INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY：[[https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25115|Neural network and ReaxFF comparison for Au properties]] | |
| - International Journal of Hydrogen Energy：[[https://www.sciencedirect.com/science/article/abs/pii/S0360319915313409|Molecular dynamic investigation on hydrogen production by polycyclic aromatic hydrocarbon gasification in supercritical water]] | |
| - International Journal of Hydrogen Energy：[[https://www.sciencedirect.com/science/article/abs/pii/S0360319916303056|Molecular dynamic investigation on hydrogen production by furfural gasification in supercritical water]] | |
| - Fuel Processing Technology：[[https://www.sciencedirect.com/science/article/pii/S0378382016302843|Reactive force field simulation studies on the combustion behavior of n-octanol]] | |
| - RSC Advances: [[https://pubs.rsc.org/en/content/articlelanding/2016/ra/c5ra23181g/unauth#!divAbstract|Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation]] | |
| - J. Phys. Chem. Lett.：[[https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b02769|Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics]] | |
| - International Journal of Hydrogen Energy：[[https://www.sciencedirect.com/science/article/abs/pii/S0360319916315440|Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation]] | |
| - Polymer Degradation and Stability：[[https://www.sciencedirect.com/science/article/pii/S0141391015301397|Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation]] | |
| - Advanced Studies in Theoretical Physics: [[https://pdfs.semanticscholar.org/3cb8/cc38cdd22883d7ea08d67fe465dff8e07203.pdf|Study of Thermal Instability of HMX Crystalline Polymorphs with and without Molecular Vacancies Using Reactive Force Field Molecular Dynamics]] | |
| - The Journal of Physical Chemistry C: [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b11332|Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate]] | |
| - <color red>Small</color>: [[https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.201602275|Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution]] | |
| |
| ====2015：==== | |
| - Polymer Degradation and Stability：[[https://www.sciencedirect.com/science/article/pii/S0141391015000506|A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of polyimide]] | |
| - Theoretical Chemistry Accounts：[[https://link.springer.com/article/10.1007/s00214-015-1681-z|The effects of internal molecular dynamics on the evaporation/condensation of n-dodecane]] | |
| - Energy & Fuels：[[https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.5b00084|Initial Pyrolysis Mechanism of Oil Shale Kerogen with Reactive Molecular Dynamics Simulation]] | |
| - J. Phys. Chem. C：[[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b00932|Dropping a Droplet of Cysteine Molecules on a Rutile (110) Interface: Reactive versus Nonreactive Classical Molecular Dynamics Simulations]] | |
| - Polymer Degradation and Stability：[[https://www.sciencedirect.com/science/article/pii/S0141391015301397|Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation]] | |
| - <color red>Langmuir</color>: [[https://pubs.acs.org/doi/pdf/10.1021/acs.langmuir.5b01828|Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces]] | |
| |
| |
| ====2014：==== | |
| - Fuel：[[https://www.sciencedirect.com/science/article/pii/S0016236114005614|Preliminary understanding of initial reaction process for subbituminous coal pyrolysis with molecular dynamics simulation]] | |
| - Journal of Analytical and Applied Pyrolysis：[[https://www.sciencedirect.com/science/article/pii/S0165237014001703|Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field]] | |
| - PROPELLANTS EXPLOSIVES PYROTECHNICS：[[https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.201300198|Calculation of Decomposition Products from Components of Gunpowder by using ReaxFF Reactive Force Field Molecular Dynamics and Thermodynamic Calculations of Equilibrium Composition]] | |
| - <color red>nano letter</color>: [[https://pubs.acs.org/doi/abs/10.1021/nl404533k|Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics]] | |
| - J. Phys. Chem. C: [[https://pubs.acs.org/doi/abs/10.1021/jp411191n|A Computational Study of the Adsorption and Reactive Dynamics of Diglycine on Cu(110)]] | |
| |
| ====2013：==== | |
| - J. Phys. Chem. C: [[https://pubs.acs.org/doi/abs/10.1021/jp402139h|ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces]] | |
| - Combustion and Flame：[[https://www.sciencedirect.com/science/article/abs/pii/S0010218012003690|Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations]] | |
| - Phys. Chem. Chem. Phys.: [[https://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp51931g/unauth#!divAbstract|Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field]] | |
| - <color red>Langmuir</color>: [[https://pubs.acs.org/doi/abs/10.1021/la401746d|Theoretical Simulations of Structure and X-ray Photoelectron Spectra of Glycine and Diglycine Adsorbed on Cu(110)]] | |
| |
| ====2012：==== | |
| - Combustion and Flame：[[https://www.sciencedirect.com/science/article/abs/pii/S0010218011003270|Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field]] | |
| - J. Phys. Chem. C：[[https://pubs.acs.org/doi/abs/10.1021/jp3060729| | |
| RETURN TO ISSUEPREVARTICLENEXT | |
| Journey toward the Surface: How Glycine Adsorbs on Titania in Water Solution]] | |
| - The Journal of Physical Chemistry A: [[https://pubs.acs.org/doi/abs/10.1021/jp305258b|Simulating a Molecular Machine in Action]] | |
