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Advances in Molecular Dynamics Simulations: Understanding Statistical Physics and Complex...
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Advances in Molecular Dynamics Simulations: Understanding Statistical Physics and Complex Systems Across Scales

A special issue of Entropy (ISSN 1099-4300). This special issue belongs to the section "Statistical Physics".

Deadline for manuscript submissions: 30 June 2025 | Viewed by 500

Special Issue Editors

Dr. Shunda Chen

E-Mail Website
Guest Editor
Department of Civil and Environmental Engineering, George Washington University, Washington, DC 20052, USA
Interests: nanoscale thermal transport; thermoelectric energy conversion; condensed matter physics; statistical physics and complex systems; molecular dynamics simulations; physical chemistry; nano-materials; layered materials; short-range order; semiconductor alloys; topological materials; medium-entropy materials; high-entropy materials; materials science; machine learning; complex concentrated materials; high-performance computing
Special Issues, Collections and Topics in MDPI journals
Dr. Zheyong Fan

E-Mail Website
Guest Editor
College of Physical Science and Technology, Bohai University, Jinzhou, China
Interests: electron transport; thermal transport; molecular dynamics simulations; machine-learned potentials; GPU computing
Dr. Giuliano Benenti

E-Mail Website
Guest Editor
Dipartimento di Scienza e Alta Tecnologia, Università degli studi dell'Insubria, Via Valleggio 11, 22100 Como, Italy
Interests: thermoelectric transport; heat transport and thermal rectifiers; far from equilibrium quantum systems; quantum computation and quantum information; open quantum systems; many-body quantum systems; disordered systems; nonlinear and complex systems
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue aims to showcase cutting-edge research in Molecular Dynamics (MD) simulations within the realm of Statistical Physics and complex systems, providing a platform for the exchange of ideas and insights into the dynamical behavior of complex systems. The scope encompasses a diverse range of topics, including transport phenomena, phase transitions, anomalous energy diffusion, thermal transport, thermalization, thermal rectification, nonlinear dynamics, low-dimensional materials, and complex multi-component materials systems. We invite contributions that utilize MD simulations to investigate complex phenomena, fostering a deeper understanding of the fundamental principles governing the behavior of complex systems. This Special Issue seeks to highlight the versatility and impact of MD simulations in advancing our understanding of Statistical Physics and complex systems.

Molecular Dynamics simulations have emerged as a powerful tool in Statistical Physics, Physical Chemistry, and Materials Science, enabling researchers to explore and understand the intriguing phenomena of diverse complex systems. This Special Issue aims to provide an overview of recent advancements and applications of MD simulations, with an expanded focus on phenomena such as  thermalization mechanisms, thermal transport, thermal rectification, and anomalous energy diffusion. This collection aims to showcase the versatile impact of MD simulations in advancing our understanding of complex systems. We welcome both theoretical and applied studies employing MD simulations to address fundamental questions in Statistical Physics and complex systems across scales.

Dr. Shunda Chen
Dr. Zheyong Fan
Dr. Giuliano Benenti
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Entropy is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • molecular dynamics
  • statistical physics
  • complex systems
  • transport phenomena
  • phase transitions
  • anomalous energy diffusion
  • thermal transport
  • thermalization
  • thermal rectification
  • nonlinear dynamics
  • low-dimensional materials
  • complex multi-component materials systems
  • entropy
  • biophysics
  • physical chemistry
  • materials science
  • interdisciplinary research

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (1 paper)

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Research

19 pages, 5288 KiB  
Article
Multi-Particle-Collision Simulation of Heat Transfer in Low-Dimensional Fluids
by Rongxiang Luo and Stefano Lepri
Entropy 2025, 27(5), 455; https://doi.org/10.3390/e27050455 - 24 Apr 2025
Viewed by 153
Abstract
The simulation of the transport properties of confined, low-dimensional fluids can be performed efficiently by means of multi-particle collision (MPC) dynamics with suitable thermal-wall boundary conditions. We illustrate the effectiveness of the method by studying the dimensionality effects and size-dependence of thermal conduction, [...] Read more.
The simulation of the transport properties of confined, low-dimensional fluids can be performed efficiently by means of multi-particle collision (MPC) dynamics with suitable thermal-wall boundary conditions. We illustrate the effectiveness of the method by studying the dimensionality effects and size-dependence of thermal conduction, since these properties are of crucial importance for understanding heat transfer at the micro–nanoscale. We provide a sound numerical evidence that the simple MPC fluid displays the features previously predicted from hydrodynamics of lattice systems: (1) in 1D, the thermal conductivity κ diverges with the system size L as κ∼L1/3 and its total heat current autocorrelation function C(t) decays with the time t as C(t)∼t−2/3; (2) in 2D, κ diverges with L as κ∼ln(L) and its C(t) decays with t as C(t)∼t−1; (3) in 3D, its κ is independent with L and its C(t) decays with t as C(t)∼t−3/2. For weak interaction (the nearly integrable case) in 1D and 2D, there exists an intermediate regime of sizes where kinetic effects dominate and transport is diffusive before crossing over to the expected anomalous regime. The crossover can be studied by decomposing the heat current in two contributions, which allows for a very accurate test of the predictions. In addition, we also show that, upon increasing the aspect ratio of the system, there exists a dimensional crossover from 2D or 3D dimensional behavior to the 1D one. Finally, we show that an applied magnetic field renders the transport normal, indicating that pseudomomentum conservation is not sufficient for the anomalous heat conduction behavior to occur. Full article
(This article belongs to the Special Issue Advances in Molecular Dynamics Simulations: Understanding Statistical Physics and Complex Systems Across Scales)
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