1: Magnetic Particles: Preparation, Properties and Applications: M. Ozaki. 2: Maghemite (gamma-Fe2O3): A Versatile Magnetic Colloidal Material C.J. Serna, M.P. Morales. 3: Dynamics of Adsorption and Oxidation of Organic Molecules on Illuminated Titanium Dioxide Particles Immersed in Water M.A. Blesa, R.J. Candal, S.A. Bilmes. 4: Colloidal Aggregation in Two-Dimensions A. Moncho-Jorda, F. Martinez-Lopez, M.A. Cabrerizo-Vilchez, R. Hidalgo Alvarez, M. Quesada-PMerez. 5: Kinetics of Particle and Protein Adsorption Z. Adamczyk.

Surface and Colloid Science

https://web.iitd.ac.in/~arunku/files/CEL311_Y13/Adsorption%20Theory%20to%20practice_Dabrowski.pdf

Adsorption — from theory to practice

Pore size determination in modified micro- and mesoporous materials. Pitfalls and limitations in gas adsorption data analysis

We review the current state of knowledge of phase separation and phase equilibria in porous materials. Our emphasis is on fundamental studies of simple fluids (composed of small, neutral molecules) and well-characterized materials. While theoretical and molecular simulation studies are stressed, we also survey experimental investigations that are fundamental in nature. Following a brief survey of the most useful theoretical and simulation methods, we describe the nature of gas‐liquid (capillary condensation), layering, liquid‐liquid and freezing/melting transitions. In each case studies for simple pore geometries, and also more complex ones where available, are discussed. While a reasonably good understanding is available for phase equilibria of pure adsorbates in simple pore geometries, there is a need to extend the models to more complex pore geometries that include effects of chemical and geometrical heterogeneity and connectivity. In addition, with the exception of liquid‐liquid equilibria, little work has been done so far on phase separation for mixtures in porous media.

/pdf/phase-separation-in-confined-systems-4y1g4brne6.pdf

Phase separation in confined systems

The physical interaction of gases with crystalline solids: I. Gas-solid energies and properties of isolated adsorbed atoms☆

A rigorous expression is obtained which relates time-correlation function of an arbitrary number of coordinates to the correlation of the time derivatives of the original function. It is argued that the formal result can be approximated in several ways: by assuming that the time-decay of the molecular velocities is fast compared to coordinate changes; by assuming that velocities of different degrees of freedom are uncorrelated; and by viewing the approximate expressions as leading terms in a series which can be closed using a cumulant formalism. The general arguments are applied to some specific cases including: the anisotropic rotation of a symmetric top molecule; the intermediate scattering factor for an atom in a molecule; and the combined translation-rotation correlation function that appears in the theory for quadrupole-induced infrared absorption spectrum.

A theoretical approach to the calculation of time-correlation functions of several variables

The results of grand canonical Monte Carlo simulations of the thermodynamic and structural properties of xenon adsorbed at 120K and 166 K on two stepped surfaces are presented. The solids consisted of graphite basal planes that were truncated to form steps that are two planes in height (i.e., 0.68 nm high) and perfectly straight; they differ in that the widths of the terraces were chosen to be 2.13nm and 4.26 nm. In addition, simulations were carried out for a reference solid that consisted of infinite flat basal planes. The results of the simulations for the stepped surfaces were broken down into two regions: (i) narrow strips at the bottoms of the steps that are characterized by strong holding potentials which cause the atoms in these regions to form approximately one-dimensional systems; and (ii) the remainder of the surfaces, which essentially is the terraces bounded on one side by the lines of atoms adsorbed at the bottoms of the steps and on the other by the much weaker holding potentials that are f...

Computer simulations of the adsorption of xenon on stepped surfaces

Two moments of the induced absorption spectra for gaseous N2, O2, and CO2 are calculated and compared with experiment. The theoretical expressions evaluated are those for spectra due to quadrupole‐induced dipoles in molecules with anisotropic polarizability. The intermolecular interaction functions used include the effects of nonspherical shape by modelling the potential as a sum of quadrupolar plus atom–atom energies with parameters that are known to give realistic values for a number of other measured properties. Satisfactory agreement between the calculation and experiment was obtained in the binary interaction limit if hexadecapolar contributions are assumed to be present in the case of O2. These intermolecular potentials are then used together with an approximate theory for the requisite correlation functions in an evaluation of the spectral moments for liquid N2 and O2. It was found that the agreement between experiment and theory for the liquid improved dramatically when three‐body contributions to...

Molecular calculations of moments of the induced spectra for N2, O2, and CO2

We use the grand canonical Monte Carlo method to study the nature of wetting transitions on a variety of heterogeneous surfaces. The model system we explore, Ne adsorption on Mg, is one for which a prewetting transition was found in our previous simulations. We find that the first order transition present on the flat surface is absent from the rough surface. Nevertheless, the resulting isotherms are, in some cases, so close to being discontinuous that the distinction would be difficult to discern in most experiments.

https://arxiv.org/pdf/cond-mat/9808299.pdf

Computer simulations of the wetting properties of neon on heterogeneous surfaces

The non-additive contributions to the configurational internal energy of a molecular liquid have been studied. Stogryn's expression for the non-additive, triple dipole energy of non-spherical molecules has been used in a perturbation calculation based on a molecular dynamics simulation of a fluid of diatomic Lennard-Jones molecules. The system studied approximated roughly to chlorine. The total non-additive, three body contribution to the configurational energy was found to be significant, but the effect of the anisotropy of the molecules was relatively small.

William A. Steele

Papers

A theoretical approach to the calculation of time-correlation functions of several variables

Computer simulations of the adsorption of xenon on stepped surfaces

Molecular calculations of moments of the induced spectra for N2, O2, and CO2

Computer simulations of the wetting properties of neon on heterogeneous surfaces

Non-additive energy effects in molecular liquids