A formulation of the intermolecular force in the nonideal gas lattice Boltzmann equation (LBE) method is examined. Discretization errors in the computation of the intermolecular force cause parasitic currents. The parasitic currents can be eliminated to round-off if the potential form of the intermolecular force is used with compact isotropic discretization. Numerical tests confirm the eliminat...

Stress relaxation behavior of hydrated gluten networks was investigated by means of rheometry combined with μ-computed tomography (μ-CT) imaging. Stress relaxation behavior was followed over a wide temperature range (0– 70 °C). Modulation of intermolecular bonds was achieved with urea or ascorbic acid in an effort to elucidate the presiding intermolecular interactions over gluten network relaxa...

We predict the maximum solidification rate, or critical velocity, Vc at which an insoluble particle suspended in a melt is pushed ahead of an advancing solidification front by intermolecular forces. At higher solidification rates the particle is incorporated within the solid. The net intermolecular force pushing the particle and the viscous resistance opposing it are both significantly influenc...

A hydrogen bond for a local-minimum-energy structure can be identified according to the definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation 2011) or by finding a special bond critical point on the density map of the structure in the framework of the atoms-in-molecules theory. Nonetheless, a given structural conformation may be simply favored by electrostati...

We introduce a new hybrid molecular orbital/density-functional modified divide-and-conquer (mDC) approach that allows the linear-scaling calculation of very large quantum systems. The method provides a powerful framework from which linear-scaling force fields for molecular simulations can be developed. The method is variational in the energy, and has simple, analytic gradients and essentially n...

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...

We develop a novel theory to predict the density dependence of the diffusivity of simple fluids in a molecularly sized nanopore with diffusely reflecting walls, incorporating nearest neighbor intermolecular interactions within the framework of the recent oscillator model of low density transport arising from this laboratory. It is shown that when the pore width is about two molecular diameters,...

Front Cover: Snapshot of the liquid-liquid interface polypropylene 50.4 kDa (green) in n-pentane (gray) at 470 K and 40 MPa 25 w% global composition modelled using a coarse-grained SAFT-γ Mie force field. Parameters for intermolecular potential are derived top-down approach equation state experimental pure component data. This is reported by Maziar Fayaz-Torshizi Erich A. Müller article number ...

A major challenge in molecular investigations at surfaces has been to image individual molecules, and the assemblies they form, with single-bond resolution. Scanning probe microscopy, with its exceptionally high resolution, is ideally suited to this goal. With the introduction of methods exploiting molecularly-terminated tips, where the apex of the probe is, for example, terminated with a singl...

The high-resolution terahertz absorption spectrum of the large-amplitude intermolecular donor librational band ν of the homodimer (HCN)2 has been recorded by means of long-path static gas-phase Fourier transform spectroscopy at 207 K employing a highly brilliant electron storage ring source. The rovibrational structure of the ν band has the typical appearance of a perpendicular type band of a Σ...