Ab initio molecular dynamics (AIMD) simulations have become an important tool used in the construction of equations of state (EOS) tables for warm dense matter. Due to computational costs, only a limited number of system state conditions can be simulated, and the remaining EOS surface must be interpolated for use in radiation-hydrodynamic simulations of experiments. In this work, we develop a thermodynamically consistent EOS model that utilizes a physics-informed machine learning approach to implicitly learn the underlying Helmholtz free-energy from AIMD generated energies and pressures. The model, referred to as PIML-EOS, was trained and tested on warm dense polystyrene producing a fit within a 1% relative error for both energy and pressure and is shown to satisfy both the Maxwell and Gibbs–Duhem relations. In addition, we provide a path toward obtaining thermodynamic quantities, such as the total entropy and chemical potential (containing both ionic and electronic contributions), which are not available from current AIMD simulations.
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CompOSE reference manual: Version 3.01, CompStar Online Supernovæ Equations of State, “harmonising the concert of nuclear physics and astrophysics”, https://compose.obspm.fr
Abstract CompOSE (CompStar Online Supernovae Equations of State) is an online repository of equations of state (EoS) for use in nuclear physics and astrophysics, e.g., in the description of compact stars or the simulation of core-collapse supernovae and neutron-star mergers, see . The main services, offered via the website, are: a collection of data tables in a flexible and easily extendable data format for different EoS types and related physical quantities with extensive documentation and referencing; software for download to extract and to interpolate these data and to calculate additional quantities; webtools to generate EoS tables that are customized to the needs of the users and to illustrate dependencies of various EoS quantities in graphical form. This manual is an update of previous versions that are available on the CompOSE website, at , and that was originally published in the journal “Physics of Particles and Nuclei” with . It contains a detailed description of the service, containing a general introduction as well as instructions for potential contributors and for users. Short versions of the manual for EoS users and providers will also be available as separate publications. Graphical Abstract
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- Award ID(s):
- 1748621
- PAR ID:
- 10418333
- Date Published:
- Journal Name:
- The European Physical Journal A
- Volume:
- 58
- Issue:
- 11
- ISSN:
- 1434-601X
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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