Physical properties of soft repulsive particle fluids.
Molecular dynamics computer simulation has been applied to inverse power or soft-sphere fluids, in which the particles interact through the soft-sphere pair potential, phi(r) = epsilon(sigma/r)(n), where n measures the steepness or stiffness of the potential, and epsilon and sigma are a characteristic energy and distance, respectively. The focus of the study is on very soft particles with n values down to 4 considered, at densities up to and along the fluid-solid co-existence density. It is shown that in the soft-particle limit the local structure is dominated by the lengthscale associated with the average nearest neighbour distance of a random structure, which is proportional, variantrho(-1/3) and increasingly only very weakly dependent on n. This scaling is also manifest in the behaviour of the average energy per particle with density. The self-diffusion coefficient and shear viscosity are computed along the fluid-solid co-existence line as a function of n, for the first time. The product Deta(s) steadily increases with softness for n < 10, whereas the modified Stokes-Einstein relationship of Zwanzig, Deta(s)/rho(1/3), where rho is the number density, is within statistics constant over the same softness range. This is consistent with our observation that the static properties are determined by a characteristic lengthscale (i.e., l) which is proportional, variantrho(-1/3) in the soft-particle limit. The high frequency elastic moduli of these fluids are examined, which reveals that the mechanical properties become more 'rubbery' as the particles get softer.
Heyes
D M
DM
Division of Chemistry, School of Biomedical and Molecular Sciences, University of Surrey, Guildford, UKGU2 7XH. d.heyes@surrey.ac.uk
Brańka
A C
AC
D000465:Algorithms; D003198:Computer Simulation; D004058:Diffusion; D004548:Elasticity; D008422:Materials Testing; D008956:Models, Chemical; D009038:Motion; D010316:Particle Size; D012212:Rheology; D013535:Suspensions; D014783:Viscosity
D013535:Suspensions