Nonlinear stresses and temperatures in transient adiabatic and shear flows via nonequilibrium molecular dynamics: Three definitions of temperature.

We compare nonlinear stresses and temperatures for adiabatic-shear flows, using up to 262, 144 particles, with those from corresponding homogeneous and inhomogeneous flows. Two varieties of kinetic temperature tensors are compared to the configurational temperatures. This comparison of temperatures led us to two findings beyond our original goal of analyzing shear algorithms. First, we found an improved form for local instantaneous velocity fluctuations, as calculated with smooth-particle weighting functions. Second, we came upon the previously unrecognized contribution of rotation to the configurational temperature.