Ab initio and force field molecular dynamics study of bulk organophosphorus and organochlorine liquid structures

Priest, Chad W.; Greathouse, Jeffery A.; Kinnan, Mark K.; Burton, Patrick D.; Rempe, Susan B.

doi:10.1063/5.0033426

Ab initio and force field molecular dynamics study of bulk organophosphorus and organochlorine liquid structures

Journal Article · Mon Feb 22 23:00:00 EST 2021 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0033426· OSTI ID:1782576

Priest, Chad W. ^[1]; Greathouse, Jeffery A. ^[1]; Kinnan, Mark K. ^[1]; ^[1]; ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Here, we performed ab initio molecular dynamics (AIMD) simulations to benchmark bulk liquid structures and to evaluate results from all-atom force field molecular dynamics (FFMD) simulations with the generalized Amber force field (GAFF) for organophosphorus (OP) and organochlorine (OC) compounds. Our work also addresses the current and important topic of force field validation, applied here to a set of nonaqueous organic liquids. Our approach differs from standard treatments, which validate force fields based on thermodynamic data. Utilizing radial distribution functions (RDFs), our results show that GAFF reproduces the AIMD-predicted asymmetric liquid structures moderately well for OP compounds that contain bulky alkyl groups. Among the OCs, RDFs obtained from FFMD overlap well with AIMD results, with some offsets in position and peak structuring. However, re-parameterization of GAFF for some OCs is needed to reproduce fully the liquid structures predicted by AIMD. The offsets between AIMD and FFMD peak positions suggest inconsistencies in the developed force fields, but, in general, GAFF is able to capture short-ranged and long-ranged interactions of OPs and OCs observed in AIMD. Along with the local coordination structure, we also compared enthalpies of vaporization. Overall, calculated bulk properties from FFMD compared reasonably well with experimental values, suggesting that small improvements within the FF should focus on parameters that adjust the bulk liquid structures of these compounds.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); Defense Threat Reduction Agency (DTRA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1782576

Report Number(s):: SAND--2021-1286J; 693859

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 8 Vol. 154; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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