反應力場

反應力場（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、烷氧基硅烷膠凝、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硅石表面的相互作用。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**
 Cite journal|title=ReaxFF:  A Reactive Force Field for Hydrocarbons|url=http://www.wag.caltech.edu/publications/sup/pdf/471.pdf|last=van Duin|first=Adri C. T.|last2=Dasgupta|first2=Siddharth|journal=The Journal of Physical Chemistry A|issue=41|doi=10.1021/jp004368u|year=2001|volume=105|pages=9396–9409|bibcode=2001JPCA..105.9396V|last3=Lorant|first3=Francois|last4=Goddard|first4=William A.|authorlink4=William Andrew Goddard III|access-date=2017-10-06|archive-date=2018-03-21|archive-url=https://web.archive.org/web/20180321193134/http://www.wag.caltech.edu/publications/sup/pdf/471.pdf|dead-url=yes- dead-url=yes- Cite journal|title=Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field|url=http://www.wag.caltech.edu/publications/sup/pdf/654.pdf|last=Buehler|first=M.|authorlink=William A. Goddard, III|last2=Van Duin|first2=A.|journal=Physical Review Letters|issue=9|doi=10.1103/PhysRevLett.96.095505|year=2006|volume=96|page=095505|bibcode=2006PhRvL..96i5505B|pmid=16606278|last3=Goddard|first3=W. A.|access-date=2017-10-06|archive-date=2018-03-21|archive-url=https://web.archive.org/web/20180321192804/http://www.wag.caltech.edu/publications/sup/pdf/654.pdf|dead-url=yes- Cite journal|title=Thermal decomposition of RDX from reactive molecular dynamics|url=http://www.wag.caltech.edu/publications/sup/pdf/608.pdf|last=Strachan|first=A.|last2=Kober|first2=E. M.|journal=The Journal of Chemical Physics|issue=5|doi=10.1063/1.1831277|year=2005|volume=122|pages=054502|bibcode=2005JChPh.122e4502S|last3=Van Duin|first3=A. C. T.|last4=Oxgaard|first4=J.|last5=Goddard|first5=W. A.|authorlink5=William A. Goddard, III|access-date=2017-10-06|archive-date=2018-03-21|archive-url=https://web.archive.org/web/20180321192854/http://www.wag.caltech.edu/publications/sup/pdf/608.pdf|dead-url=yes- Cite journal|title=Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX|url=http://www.wag.caltech.edu/publications/sup/pdf/533.pdf|last=Strachan|first=A.|last2=Van Duin|first2=A. C. T.|journal=Physical Review Letters|issue=9|doi=10.1103/PhysRevLett.91.098301|year=2003|volume=91|page=098301|bibcode=2003PhRvL..91i8301S|pmid=14525217|last3=Chakraborty|first3=D.|last4=Dasgupta|first4=S.|last5=Goddard|first5=W. A.|authorlink5=William A. Goddard, III|access-date=2017-10-06|archive-date=2018-03-21|archive-url=https://web.archive.org/web/20180321193025/http://www.wag.caltech.edu/publications/sup/pdf/533.pdf|dead-url=yes- Cite journal|title=Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals|url=http://www.wag.caltech.edu/publications/sup/pdf/728.pdf|last=Buehler|first=M.|last2=Tang|first2=H.|journal=Physical Review Letters|issue=16|doi=10.1103/PhysRevLett.99.165502|year=2007|volume=99|page=165502|bibcode=2007PhRvL..99p5502B|pmid=17995264|last3=Van Duin|first3=A. C. T.|last4=Goddard|first4=W. A.|authorlink4=William A. Goddard, III|access-date=2017-10-06|archive-date=2018-03-21|archive-url=https://web.archive.org/web/20180321192638/http://www.wag.caltech.edu/publications/sup/pdf/728.pdf|dead-url=yes- Cite journal|title=Modeling the sorption dynamics of NaH using a reactive force field|url=http://www.wag.caltech.edu/publications/sup/pdf/748.pdf|last=Ojwang|first=J. G. O.|last2=Van Santen|first2=R.|journal=The Journal of Chemical Physics|issue=16|doi=10.1063/1.2908737|year=2008|volume=128|pages=164714|bibcode=2008JChPh.128p4714O|pmid=18447486|last3=Kramer|first3=G. J.|last4=Van Duin|first4=A. C. T.|last5=Goddard|first5=W. A.|authorlink5=William A. Goddard, III|access-date=2017-10-06|archive-date=2018-03-21|archive-url=https://web.archive.org/web/20180321192613/http://www.wag.caltech.edu/publications/sup/pdf/748.pdf|dead-url=yes- first6=T. E.- pages=10966

**外部鏈接**
  Adri van Duin's Websitedate=20171023202448 -  ReaxFF in LAMMPS-  ReaxFF in ADF Modeling suitedate=20160304065106 -  ReaxFF in PuReMD (Purdue Reactive MD) suitedate=20170305195213