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ReaxFF

ReaxFF (for "reactive force field") is a bond order-based force field developed by Adri van Duin, William A. Goddard, III, and co-workers at the California Institute of Technology. One of its applications is molecular dynamics simulations. Whereas traditional force fields are unable to model chemical reactions because of the requirement of breaking and…

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ReaxFF

Nodes12
Edges11
Triples83
Avg. degree1.83
Density0.166667
Components1

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ReaxFF

Top relations

related to References · 70
ReaxFF → Adri, Alkoxysilanes, Application, Bibcode, Buehler, Carbon Nanotubes, Catalytic Formation, Chakraborty, Chemical Physics, Coupled Cluster, Dasgupta, Deetz, Deng, Density Functional Investigation, Describing Transition Metal Catalyzed, Development, Duin, Dynamical Crack Propagation, Dynamical Fracture, Faller
related to External links · 6
ReaxFF → Adri, Amsterdam Modeling SuiteReaxFF, Duin's WebsiteReaxFF, LAMMPSReaxFF, Purdue Reactive MD, PuReMD
is a · 1
ReaxFF → fairly complex force field with many parameters

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Important terminology

force van doi field duin bibcode pmid 10 reactive goddard bond pdf physical chemical formation journal training adri reactions chemistry

Entity relationships Subject–Predicate–Object triples

SubjectPredicateObjectConfidenceSrc
ReaxFFis afairly complex force field with many parameters0.90text
Li ion batteriesinstance ofand many advanced material applications0.80text
TiO2instance ofand many advanced material applications0.80text
polymersinstance ofand many advanced material applications0.80text
and high-energy materials.To be able to deal with bond breakinginstance ofand many advanced material applications0.80text
formation whilst having only 1 single atom type for each elementinstance ofand many advanced material applications0.80text
ReaxFF is a fairly complex force field with many parametersinstance ofand many advanced material applications0.80text
ReaxFFrelated to External linksAdri0.60section
ReaxFFrelated to External linksDuin's WebsiteReaxFF0.60section
ReaxFFrelated to External linksLAMMPSReaxFF0.60section
ReaxFFrelated to External linksAmsterdam Modeling SuiteReaxFF0.60section
ReaxFFrelated to External linksPuReMD0.60section

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    Min side: 3
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