反应力场

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。 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.  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）