molecular mechanics
Call for Abstracts: Symposium 3.2/5.6 - “Molecular to Macroscale Mechanics in Biology and Engineering” at SES
Call for Abstracts: Symposium 3.2/5.6
"Molecular to Macroscale Mechanics in Biology and Engineering"
48th Annual Technical Meeting of Society of Engineering Sciences (SES) October 12-14, 2011 at Northwestern University (Evanston, IL)
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.
I am looking for a PhD position in the area of molecular simulations, applied to studystructure / properties /
Ascalaph
Ascalaph suite
for Molecular Mechanics simulations
Derivation of the bending stiffness from REBO potential -- Contribution from the dihedral term
Thanks to Marino, I have found the reason for the difference in our bending stiffness calculation. The original discussion is here:
node/4029
Nonlinear mechanics of single-atomic-layer graphene sheets
Qiang Lu and Rui Huang
Department of Aerospace Engineering and Engineering mechanics, University of Texas, Austin,
TX 78712, USA
Nonlinear stick-spiral model for predicting mechanical behavior of single-walled carbon nanotubes
(PRB,74,245428,2006) Based on a molecular mechanics concept, a nonlinear stick-spiral model is developed to investigate the mechanical behavior of single walled carbon nanotubes (SWCNTs). The model is capable of predicting not only the initial elastic properties (e.g., Young’s modulus) but also the stress-strain relations of a SWCNT under axial, radial, and torsion conditions. The elastic properties, ultimate stress, and failure strain under various loading conditions are discussed and special attentions have been paid to the effects of the tube chirality and tube size. Some unique mechanical behaviors of chiral SWCNTs, such as axial strain-induced torsion, circumferential strain-induced torsion, and shear strain-induced extension are also studied. The predicted results from the present model are in good agreement with existing data, but very little computational cost is needed to yield them.