Location: The Department of Mechanical and Industrial Engineering (http://mie.njit.edu) at the New Jersey Institute of Technology (http://www.njit.edu).
Job Summary: The successful candidate will join an internationally collaboration team of scientists in the New Technologies – Research Centre at University of West Bohemia, Czech Republic. He or she will contribute to ongoing research projects and have the opportunity to propose, design, and carry out new research efforts within the broader scope of the group's research topics, which focuses on molecular dynamics simulations of piezo-electric phenomena at nanoscale and metal plasticity at nanoscale.
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:
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.
The velocities of atoms in MD simulation are not objective quantities, which depend on the choice of the reference frame and sample size. In our previous study (node/3181), we discussed how to overcome this non-objectivity and compute the atomic stress objectively. In this blog, our newly published paper on temperature computation is attached, and the abstract is as follows.
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.
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".
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.
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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