Advances in Computer Simulation of Condensed Matter Systems

Dear Colleagues,

Progress in computational capabilities is driving condensed matter research to new levels, not only due to the continuously improving processing technology, but also due to the advancements and widespread use of machine learning (ML) and artificial intelligence (AI) in research. While improved processors enhance the ability to conduct complex simulations and handle large data sets, the integration of ML and AI into research is transforming scientific enquiry. ML algorithms have become indispensable tools when used alongside particle/field-based simulation methods that describe microscopic and mesoscopic phenomena in condensed matter systems. Examples include drug design, adsorption studies in porous materials, analysis of the effects of mutations on protein structure and function, design of materials for colloidal systems, discovery of novel polymeric materials, and forcefield development. 

This Special Issue on “Advances in Computer Simulation of Condensed Matter Systems” will focus on computational works that present novel advances in simulations of condensed matter systems. Submissions to this Special issue may include but are not limited to the following topics:

• Drug discovery, and biomolecular structure and dynamics (proteins, lipids, nucleic acids);
• Colloidal systems, polymers, and nanomaterials;
• Porous material structure and adsorption;
• Interfacial and surface phenomena;
• Supramolecular assemblies—structure and transport phenomena.

Dr. Kolattukudy Poulose Santo
Guest Editor

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. Processes 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 2400 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.

• machine learning
• computer simulations
• molecular dynamics
• Monte Carlo simulations
• coarse-grained models
• density functional theory
• polymers
• nanomaterials
• interfacial systems
• porous materials
• colloids
• membranes
• biomolecules