molecular dynamics

Abstract

http://dx.doi.org/10.1039/C7NR04455K Graphene has excellent mechanical, thermal and electrical properties. However, there are limitations in utilizing monolayers of graphene for mechanical engineering applications due to its atomic thickness and lack of bending rigidity. Synthesizing graphene aerogels or foams is one approach to utilize graphene in three-dimensional bulk forms. Recently, graphene with a gyroidal geometry has been proposed.

Published in The Journal of Physical Chemistry C: http://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.7b02123

The Division of Mechanics at Lund University, Sweden, invites applicants for a PhD position oriented towards multiscale modelling of grain boundaries in metals. The research program focuses on improving the understanding and modelling capabilities of impurity induced grain boundary embrittlement, with special emphasis fusion reactor materials, i.e. primarily tungsten.

Postdoc Positon in Atomic and Coarse-Grained Simulations of Epoxy Polymers 

(Grant Requirement: U.S. Citizenship or Green Card)

We are soliciting applications from outstanding candidates for a postdoctoral research position in the Computational & Experimental Materials Engineering Laboratory, at the Department of Mechanical Engineering, Johns Hopkins University. This will be a one year position renewable depending on performance.

Maybe the following open access article in Materials  2017, 10(1), 88 is of interest to modellers wanting to use experimental microstructures in their simulations:

http://www.mdpi.com/1996-1944/10/1/88

A PhD position is open for summer or fall 2017 in Advanced Hierarchical Materials by Design Lab at Louisiana Tech University on multiscale modeling of hierarchical materials with an emphasis on nanocomposites. The candidates must have earned a M.Sc. degree in Mechanical Engineering or related fields and have a solid background in theoretical and computational mechanics, specifically continuum mechanics and finite element modeling, and need to have the knowledge of writing computer code (preferably using C/C++).

http://dx.doi.org/10.1016/j.actamat.2016.10.005

Abstract

http://dx.doi.org/10.1016/j.carbon.2016.09.043 This study considers two novel ideas to further explore and enhance the graphene membrane for desalination. Firstly, while earlier molecular dynamics (MD) simulations studies have used frozen membranes, free-standing membrane is considered here. Since 2D membranes are usually embedded on porous support in the experimental reverse osmosis (RO) process, the free-standing membrane can more accurately model the behavior expected during operation.

Abstract

 * This is a new open position * 

http://dx.doi.org/10.1142/S1758825116500216 Molecular dynamics (MD) simulations are performed to investigate the adsorption mechanics and conformational dynamics of single and multiple bovine serum albumin (BSA) peptide segments on single-layer graphene through analysis of parameters such as the root-mean-square displacements, number of hydrogen bonds, helical content, inter- action energies, and motions of mass center of the peptides.

In order to improve the properties of metallic glasses (MG) a new type of MG structure, composed of nanoscale grains, referred to as nanoglass (NG), has been recently proposed. Here, we use large-scale molecular dynamics (MD) simulations of tensile loading to investigate the deformation and failure mechanisms of Cu64Zr36 NG nanopillars with large, experimentally accessible, 50 nm diameter.

http://pubs.acs.org/doi/abs/10.1021/acsami.5b05615 Studies reveal that biomolecules can form intriguing molecular structures with fascinating functionalities upon interaction with graphene. Then, interesting questions arise. How does silk fibroin interact with graphene? Does such interaction lead to an enhancement in its mechanical properties?

Any fracture process ultimately involves the rupture of atomic bonds. Processes at the atomic scale therefore critically influence the toughness and overall fracture behavior of materials. Atomistic simulation methods including large-scale molecular dynamics simulations with classical potentials, density functional theory calculations and advanced concurrent multiscale methods have led to new insights e.g.

Abstract

Abstract

R. Rahman and J.T. Foster