Computational Discrete Methods in Nanomaterials
A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".
Deadline for manuscript submissions: closed (30 June 2021) | Viewed by 7325
Special Issue Editor
Interests: molecular and mesoscale simulations; microfluidics; nanofluidics; nanoparticles; polymer crystallization; tribology; rheology; computational nanotechnology
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue covers research in using discrete methods such as molecular dynamics (MD), dissipative particle dynamics (DPD), and lattice–Boltzmann (LB) and hybrid finite element methods and other multiscale methods in the simulation of materials at the nanoscale. In a continuum-based approach in traditional finite element and finite volume methods, the simulations are conducted by discretization of appropriate constitutive equations that describe the behavior of materials using partial differential equations, and their solutions lead to obtaining material response, stress–strain, pressure, temperature, and other field information. In discrete methods using, for example, atoms, particles or discrete elements, the properties of the materials and their behavior are obtained directly from the interaction of discrete elements and particles. While traditional computational methods such as finite elements and finite volume methods have served the research community immensely, they have limitations and may not be applicable in some situations. This may be due to lack of appropriate constitutive models, or breakdown of the continuity, or when dealing with fast processes where transient spatiotemporal properties of the nanomaterials need to be determined at the nanoscale. In such situations, particle-based methods offer an alternative approach. Examples of research in the application of these methods may include nanomaterials crystallization and phase transition, nanoparticles formation, impact mechanics at the nanoscale, nanocomposite materials, nanomaterial deformation, nanomechanics, and nanotribology. In this Special Issue, we would like to bring together some of the latest progress in the field and provide a stepping stone for future developments. Contributions in the form of original new research or reviews of the most recent developments in this area are welcome.
Prof. Dr. Ahmad Jabbarzadeh
Guest Editor
Manuscript Submission Information
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