Journal Article

PUBDB-2025-00736

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Maximum Entropy-Mediated Liquid-to-Solid Nucleation and Transition

Dammann, L. (Corresponding author)Extern*DESY* ; Kohns, R.Extern* ; Huber, P. (Corresponding author)Extern*DESY* ; Meißner, R. H. (Corresponding author)Extern*

2025
[Verlag nicht ermittelbar] Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.jctc.4c01621  doi:10.3204/PUBDB-2025-00736

Abstract: Molecular dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations but can be difficult to prepare due to insufficient atomistic information. At the same time, wide-angle X-ray scattering (WAXS) measurements can determine the radial distribution function (RDF) of atomic structures. However, the interpretation of RDFs is often challenging. Here, we present an algorithm that can bias MD simulations with RDFs by combining the information on the MD atomic interaction potential and the RDF under the principle of maximum relative entropy. We show that this algorithm can be used to adjust the RDF of one liquid model, e.g., the TIP3P water model, to reproduce the RDF and improve the angular distribution function (ADF) of another model, such as the TIP4P/2005 water model. In addition, we demonstrate that the algorithm can initiate crystallization in liquid systems, leading to both stable and metastable crystalline states defined by the RDF, e.g., crystallization of water to ice and liquid TiO2 to rutile or anatase. Finally, we discuss how this method can be useful for improving interaction models, studying crystallization processes, interpreting measured RDFs, or training machine-learned potentials.

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Contributing Institute(s):

1. CIMMS-RA Center for integr. Multiscale M (CIMMS)

Research Program(s):

1. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)
2. HIDSS-0002 - DASHH: Data Science in Hamburg - Helmholtz Graduate School for the Structure of Matter (2019_IVF-HIDSS-0002) (2019_IVF-HIDSS-0002)
3. GRK 2462 - GRK 2462: Prozesse in natürlichen und technischen Partikel-Fluid-Systemen (PintPFS) (390794421) (390794421)
4. DFG project G:(GEPRIS)192346071 - SFB 986: Maßgeschneiderte Multiskalige Materialsysteme - M3 (192346071) (192346071)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2025

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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