research

      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.

In this paper, we present a geometric discretization scheme for incompressible linearized elasticity. We use ideas from discrete exterior calculus (DEC) to write the action for a discretized elastic body modeled by a simplicial complex. After characterizing the configuration manifold of volume-preserving discrete deformations, we use Hamilton's principle on this configuration manifold. The discrete Euler-Lagrange equations are obtained without using Lagrange multipliers.

Several recent papers have reported measurements of adhesion energy between graphene and other materials (e.g., Si/SiOx and copper) [1-3]. Like thin films, many experimental methods may be adopted to measure the interfacial properties of graphene, such as the pressurized blister test [2] and the double-cantilever beam test [3]. The challenges lie in the handling of atomically thin membranes and analysis/interpretation of the data.