101 citations · 259 across the 8 of their papers we have counts for
8 papers
Equation of state of fluid methane from first principles with machine learning potentials
Max Veit, Sandeep Kumar Jain, Satyanarayana Bonakala +3
The predictive simulation of molecular liquids requires models that are not only accurate, but computationally efficient enough to handle the large systems and long time scales req…
Rupture of amorphous graphene via void formation
Sandeep K. Jain, Gerard T. Barkema
Apart from its unique and exciting electronic properties, many sensor based applications of graphene are purely based on its mechanical and structural properties. Here we report a…
Structural characterization of carbon nanotubes via the vibrational density of states
Albert J. Pool, Sandeep K. Jain, Gerard T. Barkema
The electrical and chemical properties of carbon nanotubes vary significantly with different chirality and diameter, making the experimental determination of these structural prope…
Probing the Shape of a Graphene Nanobubble
Sandeep K. Jain, Vladimir Juricic, Gerard T. Barkema
Gas molecules trapped between graphene and various substrates in the form of bubbles are observed experimentally. The study of these bubbles is useful in determining the elastic an…
Structure of twisted and buckled bilayer graphene
Sandeep K. Jain, Vladimir Juricic, Gerard T. Barkema
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles (), a topic of intense recent interest. We use simulations, in which we com…
Boundaries Determine the Formation Energies of Lattice Defects in Two-Dimensional Buckled Materials
Sandeep K. Jain, Vladimir Juricic, Gerard T. Barkema
Lattice defects are inevitably present in two-dimensional materials, with direct implications on their physical and chemical properties. We show that the formation energy of a latt…
Strong long-range relaxations of structural defects in graphene simulated using a new semi-empirical potential
Sandeep K. Jain, Gerard T. Barkema, Normand Mousseau +2
We present a new semi-empirical potential for graphene, which includes also an out-of-plane energy term. This novel potential is developed from density functional theory (DFT) calc…
Probing crystallinity of graphene samples via the vibrational density of states
Sandeep K. Jain, Vladimir Juricic, Gerard T. Barkema
The purity of graphene samples is of crucial importance for their experimental and practical use. In this regard, the detection of the defects is of direct relevance. Here, we show…