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Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization

Journal Article · · Chemical Physics Letters
 [1];  [2];  [3]
  1. Univ. of Chicago, IL (United States). James Franck Inst., Inst. for Biophysical Dynamics and Dept. of Chemistry; OSTI
  2. Univ. of Chicago, IL (United States). James Franck Inst., Inst. for Biophysical Dynamics and Dept. of Chemistry; Wuhan Univ. (China). Hubei Key Lab. of Electrochemical Power and College of Chemistry and Molecular Sciences
  3. Univ. of Chicago, IL (United States). James Franck Inst., Inst. for Biophysical Dynamics and Dept. of Chemistry
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Here, we present two new multiscale molecular dynamics (MS-RMD) models for the hydrated excess proton in water developed directly from ab initio molecular dynamics (AIMD) simulation data of the same system. The potential of mean force along the proton transfer reaction coordinate and radial distribution functions for the MS-RMD models are shown faithfully reproduce those of AIMD. The models are developed using an algorithm based on relative entropy minimization, thus demonstrating the ability of the method to rapidly generate accurate and highly efficient reactive MD force fields.

Research Organization:
Univ. of Chicago, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; National Inst. of Health (NIH); National Natural Science Foundation of China (NSFC); China Scholarship Council (CSC)
Grant/Contract Number:
SC0005418
OSTI ID:
1463089
Alternate ID(s):
OSTI ID: 1565978
OSTI ID: 1582243
OSTI ID: 22910160
Journal Information:
Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: C Vol. 683; ISSN 0009-2614
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

Figures / Tables (3)

Figure 1(p. 11)figure Figure 1
Figure 2(p. 12)figure Figure 2
Figure 3(p. 13)figure Figure 3

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
59 BASIC BIOLOGICAL SCIENCES
Acids
Hydrated excess proton
Multiscale modeling
Reactive molecular dynamics
Relative entropy minimization