WebbLIU L, LIU Y, ZYBIN S V, et al. ReaxFF-lg: correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials[J]. … WebbTo study the influence of twinned crystals on the performance of TKX-50, normal TKX-50 (N-TKX-50) and twinned TKX-50 (T-TKX-50) supercells are constructed, and ReaxFF-lg …
Neural network reactive force field for C, H, N, and O systems
Webb19 mars 2014 · Electronic structure and reactive molecular dynamics (ReaxFF-lg) calculations enable to directly probe the condensed phase chemistry under extreme … Webb13 apr. 2024 · Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally … hercules shutout
ReaxFF: A Reactive Force Field for Hydrocarbons
Webb17 maj 2024 · The crystals were shocked with 9 km/s shock velocity perpendicular to the (010) plane for 50 ps using a ReaxFF-lg force field. The results demonstrate that the … Webb16 sep. 2024 · A ReaxFF-lg reaction force field containing CHONAl parameters was used to perform the RMD of the NG and NG/Al systems. It has been proved that these … WebbKIFF Database - Reactive Force Field. H/O/Si/Al/Cu. Psofogiannakis et al. January 2015. BaZrYOH fuel cells March 2007. Carlos F. Sanz-Navarro, Per-Olof Åstrand, De Chen, … hercules shpd 15w40 20l