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molecular dynamics

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 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:

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.


rrahman's picture

Deformation mechanism of graphene in amorphous polyethylene: A molecular dynamics based study

The current paper focuses on investigating deformation mechanism of graphene sheets in a graphene reinforced polyethylene (Gn–PE) nanocomposite. Classical molecular dynamics (MD) simulation was conducted on large Gn–PE systems. Different spatial arrangements of graphene sheets were considered in order to study the effect of nonlocal interaction among the graphenes. In all the cases 5% weight concentration of graphene was considered in order to prepare atomistic models for Gn–PE.

Nuwan Dewapriya's picture

Modelling fracture of graphene using Griffith’s criterion and quantized fracture mechanics

In armchair graphene sheets, crack propagates perpendicular to the applied strain, whereas crack propagation in zigzag sheets occurs at an angle to the straining direction. This occurs due to different bond structure along armchair and zigzag directions as shown in Fig. 1. Videos 1 and 2 show the fracture of armchair and zigzag sheets, respectively.


Fig. 1: Armchair and zigzag directions of graohene

rrahman's picture

A multiscale modeling scheme based on peridynamic theory

A multiscale modeling scheme based on peridynamic theory

Rezwanur Rahman

Postdoctoral fellow, Center for simualtion, visualization and real time prediction (SiViRt), University of Texas at San Antonio)

John Foster

Assistant Professor, Department of Mechanical Engineering, University of Texas at San Antonio

Anwarul Haque

Associate Professor, Department of Aerospace Engineering and Mechanics, University of Alabama


Project Associate / PhD Positions: Multiscale Simulation of Nano-Composites for Fatigue & Fracture

Applications are invited for few open positions in the area of
multiscale simulation of fatigue and fracture of advanced alloys and
nano-material based composites. Primary focus of this research is investigation
of fatigue and fracture behavior of nanomaterials and to develope various
constitutive models for continuum, based on large scale atomistic simulations.
Research effort will include development of analysis and design methods toward
improving material/structural behaviour using computer simulation. Interested
candidates should have preferably MTech/ME degree in
mechanical/civil/aerospace/material engineering discipline with good knowledge


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