molecular dynamics

Postdoc position at UConn: Mechanical behavior of cellular filaments

A postdoctoral position is available at the Mechanical Engineering Department of the University of Connecticut in the area of coarse-grain molecular dynamics simulation of cellular membranes and filaments. Extensive experience in molecular dynamics simulation of soft materials and parallel coding is required. Experience in the use of force fields and LAMMPS is highly desirable.

Please send a CV, a brief description of computational skills, relevant published or accepted for publication papers in refereed journals, and the names and e-mail addresses of three references to George Lykotrafitis (gelyko@engr.uconn.edu).

 


Postdoctoral Research Position: Simulations of Amorphous and Nanocrystalline Materials

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Seeking a postdoctoral candidate with experience in atomistic/molecular simulation for a two-year position. 

Areas of investigation will include:

 


energy deviation in MDS

Any idea why energy deviation between successive steps become a large value during molecular dynamics simulation, when the number of steps is increased?


Mario Cyril Pinto's picture

Im looking for a PhD Position in the area of molecular simulations

   My name is Mario Pinto. I have a bachelors degree in Mechanical Engineering (2006) and a masters degree in Computational Science (2008). Since August 2008, I have been working at Computational Research Labs, Pune, India in the Computational Materials Group. My work mostly involves the use of MD, and I use LAMMPS for all simulations.


Ascalaph

Ascalaph  suite
for Molecular Mechanics simulations

molecular-modeling-software


Markus J. Buehler's picture

Postdoc position at MIT: Thermal and mechanical properties of nanocomposites

A postdoctoral associate position at MIT is available immediately,
focused on the analysis and development of multifunctional thermal
management structures, by using theoretical and atomistic multiscale
modeling and simulation. This project specifically involves calculations
of thermal and mechanical properties of graphene based metal- and
polymer nanocomposites, with a focus on various aspects such as
interfacial transport properties, tunability, mutability and phonon
engineering. Additional aspects of the project relate to the general
area of mechanical energy transport in biological materials.


Steffen Brinckmann's picture

Phd or Postdoc position on multiscale mechanics in Bochum/Germany

The Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) is a new research centre at the 
Ruhr­University Bochum, Germany. At ICAMS an interdisciplinary team of scientists from engineering, 
materials science, chemistry, physics and mathematics is working on the development and application 
of a new generation of simulation tools for multi­scale materials modelling. 


Shuozhi Xu's picture

A molecular dynamics study of void interaction in copper

We recently posted a work on void interaction in copper using molecular dynamic simulation:

A molecular dynamics study of void interaction in copper

http://dx.doi.org/10.1088/1757-899X/10/1/012175

Abstract


Hirschberger's picture

1st MUSIC Summer School on "Multiscale and Multiphysics Modelling of Interfaces"

The Graduate School MUSIC (Multiscale Methods for Interface Coupling) invites to its first Summer School on Multiscale and Multiphysics Modelling of Interfaces at Leibniz Universitaet Hannover, Germany, from 15 to 17 September 2010.


Shuozhi Xu's picture

The potential for Vanadium in molecular dynamic simulation

One of the most significant factors in molecular dynamic simulatin is to choose the proper potential. Recently, I did some searching jobs on Vanadium (V) potential and finally decided which potential I am going to use. Here is a simple summary:
A brief introduction of EAM, F-S and MEAM potentials for BCC transition metals


Steffen Brinckmann's picture

PhD student or Postdoc position in Multiscale Modelling

The
Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) is
a new research centre at the Ruhr-University Bochum, Germany. At
ICAMS an interdisciplinary team of scientists from engineering,
materials science, chemistry, physics and mathematics is working on
the development and application of a new generation of simulation
tools for multi-scale materials modelling.


Shuozhi Xu's picture

Molecular dynamic simulation on Projectile

Hi, everyone~

Has anyone done MD simulation about projectile? Like a rigid body penetrating a thin target? I have recently heard that a group in Uni of southern california did such a simulation before. I will be appreciated if someone could afford me some information.

Thanks in advance.

Regards

Xu


marco.paggi's picture

Anybody knows a molecular dynamics software for Windows operative systems?

 

Dear All,

I am looking for a freeware molecular dynamics software working for Windows operative systems.

I have tried LAMMPS, but it seems to me that it works only under UNIX. 

Thank you very much in advance for any information.

Best wishes, Marco Paggi 


Combined EAM and Stillinger-Weber potential and Combined EAM and Tersoff Potential

Combined EAM and Stillinger-Weber potential and Combined EAM and Tersoff Potential

We have combined the EAM and the SW and the TF potentials in one
functional form. This functional form allows the modeling of metal
covalent systems (M-Si,Ge,C,SiC) very efficiently allowing the study of
large systems. The potential iscalled as the "Angular-dependent
Embedded Atom Method".


Combined EAM and Stillinger-Weber potential and Combined EAM and Tersoff Potential

We have combined the EAM and the SW and the TF potentials in one functional form. This functional form allows the modeling of metal covalent systems (M-Si,Ge,C,SiC) very efficiently allowing the study of large systems. The potential iscalled as the "Angular-dependent Embedded Atom Method".

 

 


Steffen Brinckmann's picture

Phd or Postdoc position on multiscale mechanics in Bochum/Germany

Please see the job-announcement attached, for a better format.
PhD or Postdoc position
The Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) is a new research centre at the Ruhr-University Bochum, Germany. At ICAMS an interdisciplinary team of scientists from engineering, materials science, chemistry, physics and mathematics is working on the development and application of a new generation of simulation tools for multi-scale materials modelling.


Stress-induced phase transformation and pseudo-elastic/pseudo-plastic recovery in intermetallic Ni–Al nanowires

Dear friends,

I want to share our recent research work on NiAl nanowire, which is published in Nanotechnology, IOP publishing. The abstract of the paper is given below. Further details can be found at "Vijay Kumar Sutrakar et al 2009 Nanotechnology 20 295705 (9pp)   doi: 10.1088/0957-4484/20/29/295705"

 


Stress-induced martenstic phase transformation in Cu-Zr nanowires

Hi Friends

I want to share some of our recent research work on the stress induced phase transformation of CuZr nanowire which is published in Materials Letters.

http://dx.doi.org/10.1016/j.matlet.2009.02.064


Phonon Dispersion Relations from MD simulation

How does one calculate the phonon dispersion relations from the output of a molecular dynamics simuation? 

I have successfully calculated the complete phonon density of states using a fourier transform of the velocity autocorrelation function, but I am still confused as to how to calculate the particular phonon dispersion curves.

Thank you.


MDS of CNT

Can anybody tell me what is the most suitable software for molecular dynamic simulation of CNT from SIESTA and Material Studio?


Mike Graham's picture

Surface Energies? Continuum Molecular Dynamics?

I recently encountered the research of Phil Attard and others, in which the contact problem is solved, relaxing the restrictions of the traditional contact models (Hertz, JKR, DMT) and solving based on a formulation where the governing equations are derived using finite-range surface forces and calculated numerically, self-consistently.

I have enjoyed learning about such models and believe they may have practical application in nanomechanics. However, I find my breadth of my knowledge challenged when it comes to understanding the model's derivation.


Post-Doctoral Opportunities on Molecular Modeling, Strachan Group, MSE, Purdue University

We are seeking to hire an outstanding candidate as a post-doctoral fellow to work on large-scale molecular dynamics of polymers and polymer composites. The project focuses on the characterization of the molecular mechanisms that govern the mechanical responseof these materials. The successful candidate will work in the Strachan group and will have the opportunity to interact with experimentalists and theoreticians in academia, industry and national labs.


Ashfaq Adnan's picture

Effect of Surface Morphology on the Stability of Thin Nanostructures

We have recently studied the atomic scale structural stability of
freestanding wavy gold (Au) nanofilms using molecular dynamics
simulations. In recent years, wavy or patterned structurs have shown great promise for applications in
various emerging technologies including fuel cells
engineering, tissue engineering, biomedical engineering, creation
of counterfeit-resistant documents , nanolithography in microelectronics, optoelectronics, nanomachinesand many others. It is out of question that the
success of these novel applications lies on one crucial factor – the


Arun K. Subramaniyan's picture

Continuum interpretation of virial stress in molecular simulations

Arun K. Subramaniyan and C. T. Sun, accepted for publication in International Journal of Solids and Structures, doi:10.1016/j.ijsolstr.2008.03.016

The equivalence of the virial stress and Cauchy stress is reviewed
using both theoretical arguments and numerical simulations. Using
thermoelasticity problems as examples, we numerically demonstrate that
virial stress is equivalent to the continuum Cauchy stress. Neglecting
the velocity terms in the definition of virial stress as many authors
have recently suggested, can cause significant errors in interpreting
MD simulation results at elevated temperatures (T > 0 K).


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