In order to understand orientation-induced crystallization of polymers, we introduced an intermolecular interaction between polymer chains based on quantum mechanics. We therefore considered a pair of perfectly extended chains where the intermolecular interaction is assumed to be based on the hydrogen interaction with a single chain. When two protons of each extended chain become closer togethe...

most reservoir fluids contain heavy paraffinic compounds that may precipitate as a solid or solid like material called wax if the fluid is cooled down. wax precipitation is a phenomenon of considerable importance in oil industry. an increase in aggregation results in enhanced oil viscosity. this however causes significant negative effects on production, transportation and processing of crude oi...

It is now well known that details in the intermolecular potential can significantly affect the qualitative features of a phase diagram where temperature is plotted against density for the coexistence curves among fluid and solid phases. While previous calculations of phase diagrams have assumed a time-invariant potential function, this report concerns the phase diagram for “breathing” molecules...

A formulation of the intermolecular force in the nonideal-gas lattice Boltzmann equation method is examined. Discretization errors in the computation of the intermolecular force cause parasitic currents. These currents can be eliminated to roundoff if the potential form of the intermolecular force is used with compact isotropic discretization. Numerical tests confirm the elimination of the para...