Molecular Dynamics, Numerical Simulation and Integrated Method to Study Materials Processing and Manufacturing

Dear Colleagues,

The study of materials processing and manufacturing has seen significant advancements in recent decades, largely due to the development of computational techniques such as molecular dynamics simulations, numerical modeling and the integration of these approaches. These methods provide invaluable insights into the arrangement and interactions of atoms and molecules at a microscopic level, enabling a better understanding of material properties at mesoscopic and macroscopic scales.

The molecular dynamics method uses a computational simulation approach to study the physical movements of atoms and molecules. By solving Newton’s equations of motion for a system, MDs provide a detailed picture of the atomic and molecular interactions within a material, which is particularly useful for materials design and manufacturing. Numerical simulation uses mathematical models and numerical methods to investigate complex material behavior at the continuum and mesoscopic levels during processes such as casting, welding, extrusion and machining. This helps to optimize manufacturing parameters, minimize defects, and improve the performance of materials by modeling how they behave under different processing conditions, such as temperature, pressure and strain. The integration of molecular dynamics, numerical simulation and other computational techniques provides a comprehensive approach to understanding the complex relationships between material properties and manufacturing processes. Researchers can now simulate material behaviors over multiple length scales, ranging from atomic-level interactions to macroscopic processing dynamics. Integrated studies allow for a more holistic view of the material’s response to processing conditions, offering valuable insights that traditional experimental methods might not capture.

This Special Issue focuses on advancements in both individual and integrated simulation techniques, addressing topics like the study of phase transitions, defect dynamics, microstructure evolution and material property predictions under extreme conditions. Additionally, this issue explores the synergy between molecular dynamics simulations, continuum models, finite element methods and other computational tools, highlighting the value of these integrated approaches in developing a more complete understanding of materials behavior in real-world manufacturing environments.

In this Special Issue, original research articles and reviews are welcome. Topics of interest include, but are not limited to, the following research areas:

1. Atomistic and mesoscale modeling;
2. Computational materials science;
3. Advanced manufacturing simulations;
4. Tribology and surface engineering;
5. Metal forming and machining;
6. Polymer and composite material processing;
7. Heat treatment and phase transformations;
8. Nanomaterials and nanomanufacturing.

Prof. Dr. Yusheng Dou
Prof. Dr. Shuai Yuan
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. 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.

• molecular dynamics simulations
• numerical modeling
• multi-scale modeling
• computational materials science
• manufacturing process optimization
• integrated simulation techniques
• microstructure evolution
• phase transformations
• multi-physics coupling
• nanomanufacturing technologies