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Shiv Nadar University

Center for Informatics

A methodology for simplifying the solution procedure for hollow fiber bioreactor design equations has been described. Such a procedure facilitates decoupling of membrane and spongy matrix equations from the tube side equations. The equivalence between the reduced equations and the hemodialyzer problem has been explicitly obtained. Copyright © 1992 American Institute of Chemical Engineers (AIChE)

Biotechnology Progress

The Solution of Hollow Fiber Bioreactor Design Equations

Ab-initio calculations 1 for K 3 C 60 indicate that the general features of the energy bands within LDA remain nearly unchanged as compared to C 60 . In the electronphonon pairing mechanism of superconductivity in these materials, the variation in T c has been attributed to changes in the lattice constant 2 which affects N(E F ). We have therefore fitted the valence and conduction bands of the fcc C60, obtained by Troullier and Martins 3 from an LDA plane wave basis calculations, with a tight binding model and studied the energy bands as a function of the lattice constant. As the overlap between orbitals on neighbouring balls is small, the band width is found to decrease by about 30% in going from K 3 C 60 to Rb 2 CsC 60 . The density of states, thus, obtained is used to estimate variation in T c from McMillan's formula. These results are in good agreement with experimental data. Calculations of the energy bands are also presented for the low temperature [Formula: see text] structure.

World University root node

International Journal of Modern Physics B

A Tight Binding Model for The Electronic Structure of FCC and SC C 60

Proceedings of the Adriatico Research Conference on Clusters and Fullerenes Trieste, Italy 23-26 1992 - Preface

International Centre for Theoretical Physics

Ab Initio pair potentials

Intern. j. of mod. physics, appl

Proceedings..., Trieste, 23-26 June 1992

From studies on some clusters of metals and semiconductors, there appear some similarities in the structure of clusters with a given number of atoms and having the number of valence electrons corresponding to a shell closing, Here we present results of the atomic and electronic structure of a few other clusters with 20 and 40 valence electrons, namely Sb 4 , Sn 5 and Sb 8 using the density functional molecular dynamics method. We suggest that the similarities in the structure and deviation from them may help to understand bonding characteristics in clusters and its evolution to bulk behaviour. Our results on Sb 8 cluster are preliminary but indicate that above room temperature its structure is two weakly interacting tetrahedra which is in general agreement with the observation of predominently antimony tetramers at T>300 K.

STRUCTURE OF s-p BONDED METAL CLUSTERS WITH 8, 20 AND 40 VALENCE ELECTRONS

Journal of Catalysis

Effectiveness of biporous catalysts for zero-order reactions

The authors use the method of Mobius transformation introduced by Chen (1990) to obtain pair potentials for FCC metals from first-principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt- Ehrenreich (1980). They have tested this formulation for Cu using the tight binding representation of the linear muffin-tin orbital method. Their results agree with those obtained by Carlsson and co-workers and qualitatively with the other Morse-type pair potentials derived from effective medium theories.

Journal of Physics: Condensed Matter

Ab initio pair potentials for FCC metals: An application of the method of Mobius transformation

A simple method of solution is highlighted for solving a class of bioreaction-diffusion problems. By virtue of the proposed transformation the original boundary value problem is rendered into an equivalent initial value problem. Results are comparable to conventional methods, and have lower computational time requirements. © 1991 Science and Technology Letters.