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Dibakar Datta's picture

Employment Opportunity :: Computational Modeling of Energy Materials

Dear All,

Prof. Nikhil Koratker , Editor of CARBON, is a world-renowned researcher in the field of energy research. Please visit his homepage for detail. 

Calculation of Elastic Modulus of Graphene in LAMMPS

Choose a channel featured in the header of iMechanica: 

 

Hello everyone, I want to calculate elastic constants (C11, C22, C12, and C66) for a single layer graphene sheet by MD simulation in LAMMPS. I am using the following equation:

 

E = (C11*C22-C12*C21)/C22 and poisson ratio = C12/C22 from this paper:

 http://www.sciencedirect.com/science/article/pii/S0261306909003082

Mohammad Aramfard's picture

Disclination mediated dynamic recrystallization in metals at low temperature

Recrystallization is one of the most important physical phenomena in condensed matter that has been utilized for materials processing for thousands of years in human history. It is generally believed that recrystallization is thermally activated and a minimum temperature must be achieved for the necessary atomic mechanisms to occur. Here, using atomistic simulations, we report a new mechanism of dynamic recrystallization that can operate at temperature as low as T = 10 K in metals during deformation.

Post-Doc Position: Colloids in polymer systems: Numerical studies and simulations

Post-Doc Position: Colloids in polymer systems: Numerical studies and simulations

 

The Material and Process Simulation group at the University of Bayreuth is offering a

1 Post-Doc Position TV-L E13 (m/f)

Colloids in polymer systems: Numerical studies and simulations

 

Post-Doc Position: Colloids in polymer systems: Numerical studies and simulations

Post-Doc Position: Colloids in polymer systems: Numerical studies and simulations

 

The Material and Process Simulation group at the University of Bayreuth is offering a

1 Post-Doc Position TV-L E13 (m/f)

Colloids in polymer systems: Numerical studies and simulations

 

high strain rate in MD simulations

Dear All, 

Recently I have read some literatures on Molecular simulation of polymer. My interest is measurement of

mechanical properties of polymer through the uniaxial tensile test.    

I have a question about relatively large time scales in MD simulations of polymer and how to interpret MD

stress-strain results for FE modeling. In particular, in the literature it is mentioned that strain rate of

Thermostating only a few atoms in MD

I am trying to apply Berendsen thermostat for CNT. When I choose to leave one third of the tube atoms to evolve freely with out distrubing the momentum, I am unable to acheive the target temperature and further temperature increases gradually over the whole simulation run (even with a thermostat parameter equals to the timestep i.e., like a simple scaling). How it is possible to acheive target temperature,by scaling only a part of atoms, using some scaling value which should actually scales all the atoms momenta.

MD simulation VS. Continuum mechanical model Of protein

Hi, all

Molecular dynamics (or MC) is a powerful tool in the protein research. There're lots of scientific works in this field, which deepen our understanding gradually. My question follows, "how about the continuum mechaics in protein research".

Any discussions and advices are appreciated.

 

Kong    5th Sep 2007

 

Roozbeh Sanaei's picture

GROMACS: Fast, Free and Flexible MD

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
the Newtonian equations of motion for systems with hundreds to millions of
particles.

Arun K. Subramaniyan's picture

Equivalence of Virial stress to Continuum Cauchy Stress

Calculating stresses in MD simulations is a controversial topic. There are two different schools of thought about the equivalence of the virial stress to the continuum Cauchy stress; for and against. Some argue based on momentum balance, that only the potential contribution to the virial stress should be considered as the continuum Cauchy stress. However, others assert that the total virial stress that contains both the kinetic and potential parts is indeed the quantity that corresponds to the Cauchy stress in continuum mechanics. We used a simple thermo-elastic analysis to verify the validity of using the total virial stress as the continuum Cauchy stress and found that the total virial stress is indeed the continuum Cauchy stress.

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