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

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 thermodynamics, phase transitions, transport phenomena, chemical reactions, biophysics, materials science, surface/interface dynamics, microfluidics, nanofluidics, nucleation, anomalous energy diffusion, thermal transport, thermalization, nonlinear dynamics, entropy, and complex materials systems. We invite contributions that utilize MD simulations to investigate complex phenomena, fostering a deeper understanding of the fundamental principles that govern the behaviors 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 powerful tools 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 transport phenomena, nucleation, phase transitions, anomalous energy diffusion, heat conduction, thermalization, thermal rectification, nonlinear dynamics, microfluidics, nanofluidics, entropy, and complex materials systems. This collection aims to showcase the versatile impacts 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.

• molecular dynamics
• statistical physics
• thermodynamics
• phase transitions
• transport properties
• biophysics
• physical chemistry
• materials science
• surface dynamics
• micro/nanofluidics
• nucleation
• energy diffusion/thermal transport
• thermalization
• nonlinear dynamics
• complex systems
• entropy
• interdisciplinary research