Thermostat-induced spurious interfacial resistance in non-equilibrium molecular dynamics simulations of solid-liquid and solid-solid systems.

Non-equilibrium molecular dynamics (NEMD) simulations universally rely on thermostats to control temperature. The thermostat-induced alteration in the system dynamics that enables temperature control can, however, adversely impact molecular transport across the temperature-controlled and temperature-uncontrolled regions. Here, we analyze the influence of a thermostat on thermal transport across a solid-liquid interface in a canonical setup that, owing to its generality, has been widely employed in NEMD simulations.

Colistin for Treatment of Multidrug Resistant Central Nervous System Infection: A Triple Route Therapy!

Shukla RK, Kapoor I, Mahajan C, Prabhakar H. Colistin for Treatment of Multidrug Resistant Central Nervous System Infection: A Triple Route Therapy!. Indian J Crit Care Med 2019;23(6):287.

Soft-spring wall based non-periodic boundary conditions for non-equilibrium molecular dynamics of dense fluids.

Non-equilibrium molecular dynamics (MD) simulations require imposition of non-periodic boundary conditions (NPBCs) that seamlessly account for the effect of the truncated bulk region on the simulated MD region. Standard implementation of specular boundary conditions in such simulations results in spurious density and force fluctuations near the domain boundary and is therefore inappropriate for coupled atomistic-continuum calculations. In this work, we present a novel NPBC model that relies on boundary atoms attached to a simple cubic lattice with soft springs to account for interactions from particles which would have been present in an untruncated full domain treatment.