A general all-atom force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers was developed using state-of-the-art ab initio and empirical parametrization techniques. The valence parameters and atomic partial charges were derived by fitting to ab initio data, and the van der Waals (vdW) parameters were derived by conducting MD simulations of molecular liquids and fitting the simulated cohesive energies and equilibrium densities to experimental data. The combined parametrization procedure significantly improves the quality of a general force field. Validation studies based on large number of isolated molecules, molecular liquids and molecular crystals, representing 28 molecular classes, show that the present force field enables accurate and simultaneous prediction of structural, conformational, vibrational, and thermophysical properties for a broad range of molecules in isolation and in condensed phases. Detailed results of the parametrization and validation f...

COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

Turbulent friction and heat transfer behaviors of dispersed fluids (i.e., uttrafine metallic oxide particles suspended in water) in a circular pipe were investigated experimentally. Viscosity measurements were also conducted using a Brookfield rotating viscometer. Two different metallic oxide particles, γ-alumina (Al2O3) and titanium dioxide (TiO2), with mean diameters of 13 and 27 nm, respectively, were used as suspended particles. The Reynolds and Prandtl numbers varied in the ranges l04-I05 and 6.5-12.3, respectively. The viscosities of the dispersed fluids with γ-Al2O3 and TiO2 particles at a 10% volume concentration were approximately 200 and 3 times greater than that of water, respectively. These viscosity results were significantly larger than the predictions from the classical theory of suspension rheology. Darcy friction factors for the dispersed fluids of the volume concentration ranging from 1% to 3% coincided well with Kays' correlation for turbulent flow of a single-phase fluid. The Nusselt n...

Hydrodynamic and heat transfer study of dispersed fluids with submicron metallic oxide particles

Wetting phenomena are ubiquitous in nature and technology. A solid substrate exposed to the environment is almost invariably covered by a layer of fluid material. In this review, the surface forces that lead to wetting are considered, and the equilibrium surface coverage of a substrate in contact with a drop of liquid. Depending on the nature of the surface forces involved, different scenarios for wetting phase transitions are possible; recent progress allows us to relate the critical exponents directly to the nature of the surface forces which lead to the different wetting scenarios. Thermal fluctuation effects, which can be greatly enhanced for wetting of geometrically or chemically structured substrates, and are much stronger in colloidal suspensions, modify the adsorption singularities. Macroscopic descriptions and microscopic theories have been developed to understand and predict wetting behavior relevant to microfluidics and nanofluidics applications. Then the dynamics of wetting is examined. A drop, placed on a substrate which it wets, spreads out to form a film. Conversely, a nonwetted substrate previously covered by a film dewets upon an appropriate change of system parameters. The hydrodynamics of both wetting and dewetting is influenced by the presence of the three-phase contact line separating "wet" regions from those that are either dry or covered by a microscopic film only. Recent theoretical, experimental, and numerical progress in the description of moving contact line dynamics are reviewed, and its relation to the thermodynamics of wetting is explored. In addition, recent progress on rough surfaces is surveyed. The anchoring of contact lines and contact angle hysteresis are explored resulting from surface inhomogeneities. Further, new ways to mold wetting characteristics according to technological constraints are discussed, for example, the use of patterned surfaces, surfactants, or complex fluids.

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Wetting and Spreading

Research on and the application of polyphenols, have recently attracted great interest in the functional foods, nutraceutical and pharmaceutical industries, due to their potential health benefits to humans. However, the effectiveness of polyphenols depends on preserving the stability, bioactivity and bioavailability of the active ingredients. The unpleasant taste of most phenolic compounds also limits their application. The utilization of encapsulated polyphenols, instead of free compounds, can effectively alleviate these deficiencies. The technologies of encapsulation of polyphenols, including spray drying, coacervation, liposome entrapment, inclusion complexation, cocrystallization, nanoencapsulation, freeze drying, yeast encapsulation and emulsion, are discussed in this review. Current research, developments and trends are also discussed.

Encapsulation of polyphenols – a review

This paper reviews applications of the lattice-Boltzmann method to simulations of particle-fluid suspensions. We first summarize the available simulation methods for colloidal suspensions together with some of the important applications of these methods, and then describe results from lattice-gas and lattice-Boltzmann simulations in more detail. The remainder of the paper is an update of previously published work,(69, 70) taking into account recent research by ourselves and other groups. We describe a lattice-Boltzmann model that can take proper account of density fluctuations in the fluid, which may be important in describing the short-time dynamics of colloidal particles. We then derive macro-dynamical equations for a collision operator with separate shear and bulk viscosities, via the usual multi-time-scale expansion. A careful examination of the second-order equations shows that inclusion of an external force, such as a pressure gradient, requires terms that depend on the eigenvalues of the collision operator. Alternatively, the momentum density must be redefined to include a contribution from the external force. Next, we summarize recent innovations and give a few numerical examples to illustrate critical issues. Finally, we derive the equations for a lattice-Boltzmann model that includes transverse and longitudinal fluctuations in momentum. The model leads to a discrete version of the Green–Kubo relations for the shear and bulk viscosity, which agree with the viscosities obtained from the macro-dynamical analysis. We believe that inclusion of longitudinal fluctuations will improve the equipartition of energy in lattice-Boltzmann simulations of colloidal suspensions.

Lattice-Boltzmann Simulations of Particle-Fluid Suspensions

Complex Coacervation of Whey Proteins and Gum Arabic

Polysaccharide protein interactions

The viscosities of suspensions of sterically stabilized (hard) silica spheres in cyclohexane are reported as a function of shear rate (γ) and volume fraction (6×10−4<φ<0.6). The shear thinning scales according to (ηr−η∞)/(η0−η∞) =1/(1+1.31ηγa3/kT) with limiting low and high shear viscosities described up to φ∼0.35 by η0=1+5/2φ+(4±2)φ2+(42±10)φ3 , η∞=1+5/2φ+(4±2)φ2+(25±7)φ3 . At higher volume fractions the viscosity becomes more sensitive to φ and diverges at φm=0.63±0.02 (γ→0) , φm=0.70±0.02 (γ→∞) . The experimental results compare well with existing hard sphere theories and the data of Krieger (1972) for aqueous lattices. Even at the highest volume fraction neither yield stresses nor shear thickening are observed.

Hard sphere colloidal dispersions: Viscosity as a function of shear rate and volume fraction

In this chapter, we aim to present a consistent description of the structure and functions of caseins and the casein micelle. Function, it must be stressed, is interpreted here to mean both the biological functions of casein in the mammary gland and milk and the function in dairy foods. Thus, we tread a variation of a well-worn path in biology by exploring a structure-function trichotomy.

Casein Micelle Structure, Functions and Interactions

https://dspace.library.uu.nl/bitstream/handle/1874/14355/1434.pdf?sequence=1

C. G. de Kruif

Papers

Complex Coacervation of Whey Proteins and Gum Arabic

Polysaccharide protein interactions

Hard sphere colloidal dispersions: Viscosity as a function of shear rate and volume fraction

Casein Micelle Structure, Functions and Interactions

Depletion-induced phase separation in colloid-polymer mixtures.