109 citations · 210 across the 10 of their papers we have counts for
5 papers · 1 filter
Fracture resistance of zigzag single walled carbon nanotubes
Qiang Lu, Baidurya Bhattacharya
Brittle fracture is one of the important failure modes of Single-Walled Carbon Nanotube (SWNT) due to mechanical loading. In this paper, the fracture resistance of zigzag SWNTs wit…
Effect of randomly occurring Stone-Wales defects on mechanical properties of carbon nanotubes using atomistic simulation
Qiang Lu, Baidurya Bhattacharya
While CNTs are found to have ultra high stiffness and strength, an enormous scatter is also observed in available laboratory results. This paper studies the effects of randomly dis…
The Extremal Index and the Maximum of a Dependent Stationary Pulse Load Process Observed above a High Threshold
Baidurya Bhattacharya
Observing a load process above high thresholds, modeling it as a pulse process with random occurrence times and magnitudes, and extrapolating life-time maximum or design loads from…
Performance metrics in a hybrid MPI-OpenMP based molecular dynamics simulation with short-range interactions
Anirban Pal, Abhishek Agarwala, Soumyendu Raha +1
We discuss the computational bottlenecks in molecular dynamics (MD) and describe the challenges in parallelizing the computation intensive tasks. We present a hybrid algorithm usin…
Equilibrium free energy differences at different temperatures from a single set of nonequilibrium transitions
Puneet Kumar Patra, Baidurya Bhattacharya
Crook's Fluctuation Theorem and Jarzynski equality are immensely powerful tools in obtaining equilibrium properties through non-equilibrium transition between two equilibrium state…