反應力場
反應力場（英語：reactive force field，ReaxFF），是一種基於鍵級的分子力場，常用於分子動力學模擬，由Adri van Duin、William A. Goddard, III和加利福尼亞理工學院的合作者提出。傳統力場因不能滿足斷裂和形成鍵的要求而不能模擬化學反應，因而ReaxFF避開了顯式的鍵並基於鍵級，從而允許連續的鍵的形成或斷裂。ReaxFF的目標是儘可能地通用，已參數化並測試了烴的反應、烷氧基矽烷膠凝、過渡金屬催化的納米管的形成和高能材料。
最近，ReaxFF已被用於研究氧氣與真實矽石表面的相互作用。該版本的ReaxFF基於高準確性密度泛函理論的基準研究。使用明尼蘇達泛函可以獲得高度準確的密度泛函結果。
參考文獻
[編輯]- 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. （原始內容 (PDF)存檔於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. （原始內容 (PDF)存檔於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. （原始內容 (PDF)存檔於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. （原始內容 (PDF)存檔於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. （原始內容 (PDF)存檔於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. （原始內容 (PDF)存檔於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. （原始內容 (PDF)存檔於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.