Nanoporous carbon membranes for separation of nitrogen and oxygen: Insight from molecular simulations

Here we summarize some of our recent work on using molecular simulations to understand the key mechanism that result in large differences in the reported permeation rates of O₂ and N₂ in nanoporous carbon membranes. Two different representation of the amorphous nanoporous membrane structure are used; the hypothetical C₁₆₈ Schwarzite and a single wall carbon nanotube with a constriction. By comparing the results obtained from empirical planar graphite potential and an ab initio-based potential, the effect of carbon curvature and the presence of non-hexagonal carbon rings in C₁₆₈ Schwarzite is also investigated. It is found using either force field, that the energetic effect alone cannot explain the experimental observations. However, simulations performed using carbon nanotube with a constriction show that the size or entropic effect can be dominant. In particular, it is shown that an appropriate size constriction can result in large transport resistance to nitrogen while letting oxygen to pass through at a much higher rate, even though these gases have very similar molecular sizes and interaction energetics.     

Monte Carlo simulation of liquid neopentane

Monte Carlo simulations are reported for liquid neopentane at 25°C and 0·592 g cm^-3 using three different potential models. These results are compared with X-ray diffraction data and simulations for other tetrahedral molecules.     

Introduction to session 6

Applied Biochemistry and Biotechnology -     

The Moduli Space of n+1 Points in Complex Hyperbolic n-Space

The structure of the space of orbits of PU(n, 1) acting on (n+1)-tuples of points in complex hyperbolic space is characterized in terms of side lengths and angular invariants. The more general situation in which some of the points lie on the boundary of complex hyperbolic space is described in terms of other basic invariants.     

The use of a non-spherical reference potential in statistical mechanical perturbation theory

A statistical mechanical perturbation theory for the pair correlation function and thermodynamic properties of molecular fluids is presented in which the reference potential function is non-spherical. With this choice the short-range molecular repulsive forces can be properly taken into consideration and attractive forces, such as those resulting from electric moments, treated as the perturbation. Calculations are presented for the first-order perturbation term to the Helmholtz free energy due to quadrupolar forces in models of liquid nitrogen and chlorine, and due to dipolar forces in liquid hydrogen chloride. For these calculations the rigid diatomic model and its modification appropriate to heteronuclear molecules were used for the reference potentials. It is found that the lowest-order perturbation terms here are proportional to the second power of the dipole or quadrupole moments, and not the fourth power as had been found previously using a spherical reference potential function. This second-order dependence on the electric moment is especially important in the case of mixtures, where it leads to an explanation for the occurrence of negative azeotropes in binary mixtures of species with quadrupole moments of opposite sign.     

Superprotonic conductivity in Cs5(HSO4)2(H2PO4)3 single crystal

The conductivity of cesium hydrosulfate-phosphate single crystals obtained for the first time has been studied. It has been shown that these single crystals undergo a phase transition to a state with superprotonic conductivity. It has been found that the state with high proton conductivity is retained during thermal cycling for a long time and has a quasi-reversible nature.     

On the viscosity and thermal conductivity of dense gases

The modified Enskog theory (MET) of transport in dense gases can be used to predict the density dependence of transport coefficients provided the function y, which is a product of a dimensionless density and a pair correlation function, is known as a function of density. In this communication we consider the inverse problem, extracting information on the y function from measured transport property data, both to resolve some peculiarities found by others, and to provide the basis for improved MET predictions.     

The benefits of multibit chaotic sigma delta modulation

Sigma delta modulation is a popular technique for high-resolution analog-to-digital conversion and digital-to-analog conversion. We investigate chaotic phenomena in multibit first-order sigma-delta modulators. Particular attention is placed on the occurrence of periodic orbits or limit cycles. These may result in idle tones audible to the listener when sigma-delta modulation is used for audio signal processing. One suggested method of eliminating idle tones is the operation of a sigma delta modulator in the chaotic regime. Unfortunately, chaotic modulation of a first order sigma delta modulator is a poor system for signal processing. We show that minor variations on a traditional first order sigma-delta modulator, together with a multibit implementation, may be used to produce an effective, stable chaotic modulator that accurately encodes the input and helps remove the presence of idle tones. (c) 2001 American Institute of Physics.