反应力场（英語：reactive force field，ReaxFF），是一种基于键级的分子力场，常用于分子动力学模拟，由Adri van Duin、William A. Goddard, III和加利福尼亞理工學院的合作者提出。传统力场因不能满足断裂和形成键的要求而不能模拟化学反应，因而ReaxFF避开了显式的键并基于键级，从而允许连续的键的形成或断裂。ReaxFF的目标是尽可能地通用，已参数化并测试了烃的反应、烷氧基硅烷胶凝、过渡金属催化的纳米管的形成和高能材料。
van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois; Goddard, William A. (PDF). The Journal of Physical Chemistry A. 2001, 105 (41): 9396–9409 [2017-10-06]. Bibcode:2001JPCA..105.9396V. doi:10.1021/jp004368u. （原始内容 (PDF)存档于2018-03-21）.
Nielson, Kevin D.; van Duin, Adri C. T.; Oxgaard, Jonas; Deng, Wei-Qiao; Goddard, William A. (PDF). The Journal of Physical Chemistry A. 2005, 109 (3): 493–499 [2017-10-06]. Bibcode:2005JPCA..109..493N. PMID 16833370. doi:10.1021/jp046244d. （原始内容 (PDF)存档于2018-03-21）.
Buehler, M.; Van Duin, A.; Goddard, W. A. (PDF). Physical Review Letters. 2006, 96 (9): 095505 [2017-10-06]. Bibcode:2006PhRvL..96i5505B. PMID 16606278. doi:10.1103/PhysRevLett.96.095505. （原始内容 (PDF)存档于2018-03-21）.
Strachan, A.; Kober, E. M.; Van Duin, A. C. T.; Oxgaard, J.; Goddard, W. A. (PDF). The Journal of Chemical Physics. 2005, 122 (5): 054502 [2017-10-06]. Bibcode:2005JChPh.122e4502S. doi:10.1063/1.1831277. （原始内容 (PDF)存档于2018-03-21）.
Strachan, A.; Van Duin, A. C. T.; Chakraborty, D.; Dasgupta, S.; Goddard, W. A. (PDF). Physical Review Letters. 2003, 91 (9): 098301 [2017-10-06]. Bibcode:2003PhRvL..91i8301S. PMID 14525217. doi:10.1103/PhysRevLett.91.098301. （原始内容 (PDF)存档于2018-03-21）.
Buehler, M.; Tang, H.; Van Duin, A. C. T.; Goddard, W. A. (PDF). Physical Review Letters. 2007, 99 (16): 165502 [2017-10-06]. Bibcode:2007PhRvL..99p5502B. PMID 17995264. doi:10.1103/PhysRevLett.99.165502. （原始内容 (PDF)存档于2018-03-21）.
Ojwang, J. G. O.; Van Santen, R.; Kramer, G. J.; Van Duin, A. C. T.; Goddard, W. A. (PDF). The Journal of Chemical Physics. 2008, 128 (16): 164714 [2017-10-06]. Bibcode:2008JChPh.128p4714O. PMID 18447486. doi:10.1063/1.2908737. （原始内容 (PDF)存档于2018-03-21）.
Kulkarni, A. D.; Truhlar, D. G.; Goverapet Srinivasan, S.; Van Duin, A. C. T.; Norman, P.; Schwartzentruber, T. E. Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential. The Journal of Physical Chemistry C. 2013, 117: 258. doi:10.1021/jp3086649.
Deetz, J. D.; Faller, R. Parallel Optimization of a Reactive Force Field for Polycondensation of Alkoxysilanes. The Journal of Physical Chemistry B. 2014, 118 (37): 10966. doi:10.1021/jp504138r.
ReaxFF in PuReMD (Purdue Reactive MD) suite（页面存档备份，存于互联网档案馆）
九月 25, 2023
反应力场, 英語, reactive, force, field, reaxff, 是一种基于键级的分子力场, 常用于分子动力学模拟, 由adri, duin, william, goddard, iii和加利福尼亞理工學院的合作者提出, 传统力场因不能满足断裂和形成键的要求而不能模拟化学反应, 因而reaxff避开了显式的键并基于键级, 从而允许连续的键的形成或断裂, reaxff的目标是尽可能地通用, 已参数化并测试了烃的反应, 烷氧基硅烷胶凝, 过渡金属催化的纳米管的形成和高能材料, 最近, reaxff已被. 反应力场 英語 reactive force field ReaxFF 是一种基于键级的分子力场 常用于分子动力学模拟 由Adri van Duin William A Goddard III和加利福尼亞理工學院的合作者提出 传统力场因不能满足断裂和形成键的要求而不能模拟化学反应 因而ReaxFF避开了显式的键并基于键级 从而允许连续的键的形成或断裂 ReaxFF的目标是尽可能地通用 已参数化并测试了烃的反应 烷氧基硅烷胶凝 过渡金属催化的纳米管的形成和高能材料 最近 ReaxFF已被用于研究氧气与真实硅石表面的相互作用 该版本的ReaxFF基于高准确性密度泛函理论的基准研究 使用明尼苏达泛函可以获得高度准确的密度泛函结果 参考文献 编辑van Duin Adri C T Dasgupta Siddharth Lorant Francois Goddard William A ReaxFF A Reactive Force Field for Hydrocarbons PDF The Journal of Physical Chemistry A 2001 105 41 9396 9409 2017 10 06 Bibcode 2001JPCA 105 9396V doi 10 1021 jp004368u 原始内容 PDF 存档于2018 03 21 Nielson Kevin D van Duin Adri C T Oxgaard Jonas Deng Wei Qiao Goddard William A Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes PDF The Journal of Physical Chemistry A 2005 109 3 493 499 2017 10 06 Bibcode 2005JPCA 109 493N PMID 16833370 doi 10 1021 jp046244d 原始内容 PDF 存档于2018 03 21 Buehler M Van Duin A Goddard W A Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field PDF Physical Review Letters 2006 96 9 095505 2017 10 06 Bibcode 2006PhRvL 96i5505B PMID 16606278 doi 10 1103 PhysRevLett 96 095505 原始内容 PDF 存档于2018 03 21 Strachan A Kober E M Van Duin A C T Oxgaard J Goddard W A Thermal decomposition of RDX from reactive molecular dynamics PDF The Journal of Chemical Physics 2005 122 5 054502 2017 10 06 Bibcode 2005JChPh 122e4502S doi 10 1063 1 1831277 原始内容 PDF 存档于2018 03 21 Strachan A Van Duin A C T Chakraborty D Dasgupta S Goddard W A Shock Waves in High Energy Materials The Initial Chemical Events in Nitramine RDX PDF Physical Review Letters 2003 91 9 098301 2017 10 06 Bibcode 2003PhRvL 91i8301S PMID 14525217 doi 10 1103 PhysRevLett 91 098301 原始内容 PDF 存档于2018 03 21 Buehler M Tang H Van Duin A C T Goddard W A Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals PDF Physical Review Letters 2007 99 16 165502 2017 10 06 Bibcode 2007PhRvL 99p5502B PMID 17995264 doi 10 1103 PhysRevLett 99 165502 原始内容 PDF 存档于2018 03 21 Ojwang J G O Van Santen R Kramer G J Van Duin A C T Goddard W A Modeling the sorption dynamics of NaH using a reactive force field PDF The Journal of Chemical Physics 2008 128 16 164714 2017 10 06 Bibcode 2008JChPh 128p4714O PMID 18447486 doi 10 1063 1 2908737 原始内容 PDF 存档于2018 03 21 Kulkarni A D Truhlar D G Goverapet Srinivasan S Van Duin A C T Norman P Schwartzentruber T E Oxygen Interactions with Silica Surfaces Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential The Journal of Physical Chemistry C 2013 117 258 doi 10 1021 jp3086649 Deetz J D Faller R Parallel Optimization of a Reactive Force Field for Polycondensation of Alkoxysilanes The Journal of Physical Chemistry B 2014 118 37 10966 doi 10 1021 jp504138r 外部链接 编辑Adri van Duin s Website 页面存档备份 存于互联网档案馆 ReaxFF in LAMMPS ReaxFF in ADF Modeling suite 页面存档备份 存于互联网档案馆 ReaxFF in PuReMD Purdue Reactive MD suite 页面存档备份 存于互联网档案馆 取自 https zh wikipedia org w index php title 反应力场 amp oldid 67216468, 维基百科，wiki，书籍，书籍，图书馆，
