Matches in SemOpenAlex for { <https://semopenalex.org/work/W3033786083> ?p ?o ?g. }
- W3033786083 endingPage "5645" @default.
- W3033786083 startingPage "5631" @default.
- W3033786083 abstract "A thorough understanding of the kinetics and dynamics of combusting mixtures is of considerable interest, especially in regimes beyond the reach of current experimental validation. The ReaxFF reactive force field method has provided a way to simulate large-scale systems of hydrogen combustion via a parametrized potential that can simulate bond breaking. This modeling approach has been applied to hydrogen combustion, as well as myriad other reactive chemical systems. In this work, we benchmark the performance of several common parametrizations of this potential against higher-level quantum mechanical (QM) approaches. We demonstrate instances where these parametrizations of the ReaxFF potential fail both quantitatively and qualitatively to describe reactive events relevant for hydrogen combustion systems." @default.
- W3033786083 created "2020-06-12" @default.
- W3033786083 creator A5015311244 @default.
- W3033786083 creator A5060307488 @default.
- W3033786083 creator A5068254871 @default.
- W3033786083 creator A5072616421 @default.
- W3033786083 creator A5074833931 @default.
- W3033786083 date "2020-06-05" @default.
- W3033786083 modified "2023-09-25" @default.
- W3033786083 title "Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems" @default.
- W3033786083 cites W1899039531 @default.
- W3033786083 cites W1967166549 @default.
- W3033786083 cites W1967390706 @default.
- W3033786083 cites W1968929929 @default.
- W3033786083 cites W1968951479 @default.
- W3033786083 cites W1970609158 @default.
- W3033786083 cites W1971275758 @default.
- W3033786083 cites W1972428853 @default.
- W3033786083 cites W1973085334 @default.
- W3033786083 cites W1978420893 @default.
- W3033786083 cites W1979110053 @default.
- W3033786083 cites W1979206729 @default.
- W3033786083 cites W1979564341 @default.
- W3033786083 cites W1979680610 @default.
- W3033786083 cites W1980016266 @default.
- W3033786083 cites W1981563427 @default.
- W3033786083 cites W1983414599 @default.
- W3033786083 cites W1984014914 @default.
- W3033786083 cites W1986383855 @default.
- W3033786083 cites W1989128273 @default.
- W3033786083 cites W1993132449 @default.
- W3033786083 cites W1993601154 @default.
- W3033786083 cites W1993863601 @default.
- W3033786083 cites W1996761530 @default.
- W3033786083 cites W1999826361 @default.
- W3033786083 cites W2003828762 @default.
- W3033786083 cites W2005944647 @default.
- W3033786083 cites W2013745496 @default.
- W3033786083 cites W2014722791 @default.
- W3033786083 cites W2019465613 @default.
- W3033786083 cites W2023271753 @default.
- W3033786083 cites W2023616054 @default.
- W3033786083 cites W2024314242 @default.
- W3033786083 cites W2026172453 @default.
- W3033786083 cites W2029097926 @default.
- W3033786083 cites W2032100925 @default.
- W3033786083 cites W2034278500 @default.
- W3033786083 cites W2038676451 @default.
- W3033786083 cites W2041383172 @default.
- W3033786083 cites W2043424687 @default.
- W3033786083 cites W2044019992 @default.
- W3033786083 cites W2050429340 @default.
- W3033786083 cites W2051622977 @default.
- W3033786083 cites W2054777589 @default.
- W3033786083 cites W2055468061 @default.
- W3033786083 cites W2056090481 @default.
- W3033786083 cites W2059344540 @default.
- W3033786083 cites W2060526630 @default.
- W3033786083 cites W2061453852 @default.
- W3033786083 cites W2062380152 @default.
- W3033786083 cites W2063384380 @default.
- W3033786083 cites W2068590210 @default.
- W3033786083 cites W2069006374 @default.
- W3033786083 cites W2073314907 @default.
- W3033786083 cites W2075643230 @default.
- W3033786083 cites W2075966481 @default.
- W3033786083 cites W2076997674 @default.
- W3033786083 cites W2078900839 @default.
- W3033786083 cites W2080488033 @default.
- W3033786083 cites W2081159460 @default.
- W3033786083 cites W2082154123 @default.
- W3033786083 cites W2082164550 @default.
- W3033786083 cites W2082696496 @default.
- W3033786083 cites W2088512031 @default.
- W3033786083 cites W2089119847 @default.
- W3033786083 cites W2089759714 @default.
- W3033786083 cites W2092930273 @default.
- W3033786083 cites W2116577214 @default.
- W3033786083 cites W2117304598 @default.
- W3033786083 cites W2119079616 @default.
- W3033786083 cites W2119958959 @default.
- W3033786083 cites W2134771096 @default.
- W3033786083 cites W2138471332 @default.
- W3033786083 cites W2140987751 @default.
- W3033786083 cites W2143981217 @default.
- W3033786083 cites W2147764910 @default.
- W3033786083 cites W2148337194 @default.
- W3033786083 cites W2149175936 @default.
- W3033786083 cites W2152069856 @default.
- W3033786083 cites W2153208569 @default.
- W3033786083 cites W2155155530 @default.
- W3033786083 cites W2160425716 @default.
- W3033786083 cites W2161025573 @default.
- W3033786083 cites W2161902182 @default.
- W3033786083 cites W2162722158 @default.
- W3033786083 cites W2167383445 @default.
- W3033786083 cites W2170006871 @default.
- W3033786083 cites W2181119270 @default.