Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB)

Izvekov, Sergei; Kroonblawd, Matthew P.; Larentzos, James P.; Brennan, John K.; Rice, Betsy M.

doi:10.1021/acs.jpcb.3c07078

Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB)

Journal Article · Fri Mar 15 00:00:00 EDT 2024 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/acs.jpcb.3c07078· OSTI ID:2345120

^[1]; ^[2]; Larentzos, James P. ^[1]; ^[1]; Rice, Betsy M. ^[1]

US Army DEVCOM Army Research Laboratory, Aberdeen Proving Ground, MD (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate

The MSCG/FM (multiscale coarse-graining via force-matching) approach is an efficient supervised machine learning method to develop microscopically informed coarse-grained (CG) models. Here we present a theory based on the principle of maximum entropy (PME) enveloping the existing MSCG/FM approaches. This theory views the MSCG/FM method as a special case of matching the thermodynamic forces from the extended ensemble described by the set of thermodynamic (relevant) system coordinates. This set may include CG coordinates, the stress tensor, applied external fields, and so forth, and may be characterized by nonequilibrium conditions. Following the presentation of the theory, we discuss the consistent matching of both bonded and nonbonded interactions. The proposed PME formulation is used as a starting point to extend the MSCG/FM method to the constant strain ensemble, which together with the explicit matching of the bonded forces is better suited for coarse-graining anisotropic media at a submolecular resolution. The theory is demonstrated by performing the fine coarse-graining of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a well-known insensitive molecular energetic material, which exhibits highly anisotropic mechanical properties.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2345120

Report Number(s):: LLNL--JRNL-856254; 1082945

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Journal Issue: 12 Vol. 128; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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A new parameter-free soft-core potential for silica and its application to simulation of silica anomalies Izvekov, Sergei; Rice, Betsy M. The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4937394	journal	December 2015
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Microscopic derivation of particle-based coarse-grained dynamics: Exact expression for memory function Izvekov, Sergei The Journal of Chemical Physics, Vol. 146, Issue 12 https://doi.org/10.1063/1.4978572	journal	March 2017
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Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions Wagner, Jacob W.; Dannenhoffer-Lafage, Thomas; Jin, Jaehyeok The Journal of Chemical Physics, Vol. 147, Issue 4 https://doi.org/10.1063/1.4995946	journal	July 2017
Equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene up to 66 GPa Plisson, Thomas; Pineau, Nicolas; Weck, Gunnar Journal of Applied Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.4997851	journal	December 2017
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Effect of a core-softened O–O interatomic interaction on the shock compression of fused silica Izvekov, Sergei; Weingarten, N. Scott; Byrd, Edward F. C. The Journal of Chemical Physics, Vol. 148, Issue 9 https://doi.org/10.1063/1.5017586	journal	March 2018
Mesoscopic coarse-grained representations of fluids rigorously derived from atomistic models Han, Yining; Dama, James F.; Voth, Gregory A. The Journal of Chemical Physics, Vol. 149, Issue 4 https://doi.org/10.1063/1.5039738	journal	July 2018
Coarse-graining involving virtual sites: Centers of symmetry coarse-graining Jin, Jaehyeok; Han, Yining; Voth, Gregory A. The Journal of Chemical Physics, Vol. 150, Issue 15 https://doi.org/10.1063/1.5067274	journal	April 2019
Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) Steele, Brad A.; Clarke, Samantha M.; Kroonblawd, Matthew P. Applied Physics Letters, Vol. 114, Issue 19 https://doi.org/10.1063/1.5091947	journal	May 2019
Microscopic derivation of coarse-grained, energy-conserving generalized Langevin dynamics Izvekov, Sergei The Journal of Chemical Physics, Vol. 151, Issue 10 https://doi.org/10.1063/1.5096655	journal	September 2019
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Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information Shen, Kevin; Sherck, Nicholas; Nguyen, My The Journal of Chemical Physics, Vol. 153, Issue 15 https://doi.org/10.1063/5.0022808	journal	October 2020
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