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molecular dynamics

Jingjie Yeo's picture

Free-standing graphene slit membrane for enhanced desalination

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.

Jingjie Yeo's picture

Effects of Nanoporosity on the Mechanical Properties and Applications of Aerogels in Composite Structures

Newly published book chapter - http://link.springer.com/chapter/10.1007/978-3-319-31662-8_4 Aerogels are ultralight solids with nanoporous structure and are one of the world’s lightest materials available in the market. It is a dry gel, principally made up of 99.8 % of air and weighing just around three times that of air. The first aerogels were realized in 1931, when Kistler (J Phys Chem 36:52–64, 1932) attempted to remove liquid from a wet gel.

Jingjie Yeo's picture

Effects of Nanoporosity on the Mechanical Properties and Applications of Aerogels in Composite Structures

Newly published book chapter - http://link.springer.com/chapter/10.1007/978-3-319-31662-8_4 Aerogels are ultralight solids with nanoporous structure and are one of the world’s lightest materials available in the market. It is a dry gel, principally made up of 99.8 % of air and weighing just around three times that of air. The first aerogels were realized in 1931, when Kistler (J Phys Chem 36:52–64, 1932) attempted to remove liquid from a wet gel.

Jingjie Yeo's picture

Adsorption and Conformational Evolution of Alpha-Helical BSA Segments on Graphene: A Molecular Dynamics Study

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.

Shailendra's picture

Suppression of Shear Banding and Transition to Necking and Homogeneous Flow in Nanoglass Nanopillars

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.

Jingjie Yeo's picture

Peptide–Graphene Interactions Enhance the Mechanical Properties of Silk Fibroin

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?

Review Article: Atomistic Aspects of Fracture

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.

Fan Yang's picture

Is energy conservation satisfied in the current deformation application schemes in molecular dynamic simulations?

In our recent paper, we examined the energy conservation for the current schemes of applying active deformation in molecular dynamics (MD) simulations. Specifically, two methods are examined. One is scaling the dimension of the simulation box and the atom positions via an affine transformation, suitable for the periodic system. The other is moving the rigid walls that interact with the atoms in the system, suitable for the non-periodic system.

Jingjie Yeo's picture

ICCM 2015: MS-049 Computational Modelling of Biological and Biochemical Systems

The 6th International Conference on Computational Methods (ICCM2015) is slated to held in Auckland, New Zealand, on the 14th of July, 2015. It is my greatest pleasure to invite interested participants to submit their abstracts for presentation at a mini-symposium which I am organizing, titled:

MS-049 Computational Modelling of Biological and Biochemical Systems

 

For further information, please visit the official websites:

http://www.sci-en-tech.com/ICCM/index.php/ICCM2015/2015

Cai Wei's picture

Postdoctoral Position Opening at Stanford University

Prof. Wei Cai at the Mechanical Engineering Department of Stanford University is seeking a postdoctoral researcher to lead a project on the modeling of grain structure evolution in the surface layer under friction.  The major task of this project is the development of a phase field model for grain/sub-grain structure evolution under friction.  It is likely that molecular dynamics and dislocation dynamics simulations would be required as well to obtain a good physical understanding of the process.

jsegurado's picture

Reminder: Call for abstracts International Workshop on Computational Mechanics of Materials in Madrid, Spain on October 1st-3rd

This is a reminder to invite you to submit an abstract for the 24th International Workshop on
Computational Mechanics of Materials (IWCMM 24) in Madrid, Spain on October 1st-3rd.
The abstract submission will close in
less than 3 weeks.

 

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