Calculations of the impact of friction and wear on energy consumption, economic
expenditure, and CO 2 emissions are presented on a global scale. This impact study covers …

Nonequilibrium molecular dynamics (NEMD) simulations have provided unique insights into
the nanoscale behaviour of lubricants under shear. This review discusses the early history of …

We present detailed results about the structural, conformational, rheo-optical, and
topological properties of an entangled of C400H802 linear polyethylene (PE) melt over a …

The properties of higher n-alkanes and their mixtures is a topic of significant interest for the
oil and chemical industry. However, the experimental data at high temperatures are scarce …

We present a simple and direct derivation of the SLLOD equations of motion for molecular
simulations of general homogeneous flows. We show that these equations of motion (1) …

This feature article reviews several aspects of computational approaches to polyethylene
melt and solid state properties in relation to existing experimental results. Based on 40 years …

Atomistic simulations of alkanes and polyethylenes have grown in utility and application
over a 50-year period beginning at the earliest days of molecular dynamics research. This …

We performed molecular dynamics simulations of boundary-lubricated sliding, varying the
boundary lubricant type, its molecular surface coverage, the substrate roughness, and the …

A framework predicting the rheological (storage and loss moduli, first normal stress
coefficient, and relaxation time) and transport (viscosity, diffusivity) properties of non …

We present detailed results on the effect of chain branching on the topological properties of
entangled polymer melts via an advanced connectivity-altering Monte Carlo (MC) algorithm …