Molecular Dynamics: Application of Computer Simulations in Soft Matter, Nano-Engineering and Biophysics
A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Nanotechnology and Applied Nanosciences".
Deadline for manuscript submissions: closed (20 July 2022) | Viewed by 7648
Special Issue Editor
Special Issue Information
Dear Colleagues,
With the availability of contemporary computational resources, we can now simulate various physical, chemical, and biological processes at a molecular level with realistic temporal and spatial resolutions. Molecular dynamics (MD) views such processes as emergent results of complex collective interactions within a dynamical system comprising of many particles. Using basic Newton’s laws, MD simulates the motion of molecules, atoms, and ions, which are driven by their interactions with each other and the environment. The behavior of matter, produced by microscopic MD simulations, replicates the macroscopic phenomena observed in the real world; this makes MD experiments a viable alternative to sometimes hardly accessible actual experiments.
This Special Issue seeks to provide insights into modern problems in soft matter, nano-engineering, and biophysics, with the help of molecular dynamics simulations. It aims to identify contributions that emphasize the importance of computer simulations for revealing the fundamental phenomena behind the processes in nature, as well as the application of MD simulations to practical engineering questions. This collection targets a wide range of possible utilizations of MD simulations with an equally important focus on both methodological challenges of computational experiments and relevant problems in the surrounding world.
Contributions from any area of soft matter, nano-engineering, and biophysics, are welcomed, including (but not limited to):
- Complex fluids, colloids, ionic liquids;
- Glasses, polymers, gels, surfactants;
- Porous, disordered, and functional materials;
- Biological membranes and biomolecules;
- Self-assembling structures, active matter, drug delivery.
We invite original research that addresses computational challenges in systems with non-equilibrium conditions, large fluctuations, strong coupling, non-local effects, active and non-potential interactions, coarse-graining needs, long relaxations, and phase transitions.
Dr. Kirill GlavatskiyGuest Editor
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Keywords
- Molecular dynamics
- molecular simulations
- statistical physics
- computational chemistry
- soft matter
- biophysics
- nanoengineering
- thermodynamics
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