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Computer Modelling Of New Mate

Computer Modelling Of New Mate


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About the Book

For many years computers have been used to model, in an idealized way, the properties of matter. However the emphasis is shifting towards direct practical applications of computer modelling, using realistic rather than idealized models, and driven by the requirements of technology. Papers published in this special issue cover the study of bulk semi-conductors, surfaces and atomic clusters using car-parrinello, local density functional, and tight-binding approaches. Crystals structures and electronic structures of high-Tc superconductors were also extensively discussed. Finally, challenges in the atomistic simulation of complex systems such as polymers, liquid crystals, and ceramics, are addressed.

Table of Contents:
Modelling studies of crystalline PEEK, M.A.King et al; simulation of steady state and transient polymer growth kinetics - application to PEEK, G.Goldbeck-Wood and D.M.Sadler; thermal expansion of ideal polymer crystals - application to polyethylene, T.H.K.Barron and K.J.Rogers; structure-property relationships in liquid crystals - can modelling do better than empiricism?, D.A.Dunmur and M.R.Wilson; computer simulation of liquid crystal films, Michael P.Allen; Ab initio materials science and engineering using the molecular dynamics method for total energy pseudopotential calculations, M.C.Payne et al; experimental investigation of the electronic structure in metallic solids, R.G.Jordan and P.J.Durham; Ab initio calculations of the structure and properties of large atomic clusters, R.Jones; computer simulations in zeolite catalysis research, C.J.J.Den Ouden et al; experimental and simulation studies of electro-rheology, P.Bailey et al; electronic structure calculations of high T materials, W.M.Temmerman et al; atomistic simulation of new materials - pitfalls and promises, A.N.Cormack; alkaline earth impurity segregation at the basal (0001) and prism (1010) surfaces of Al O, P.R.Kenway; simulation of adsorbate-induced surface reconstruction, P.A.D.M.A.Dale and D.W.Bullett.


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Product Details
  • ISBN-13: 9782881247286
  • Publisher: Gordon and Breach
  • Publisher Imprint: Gordon & Breach Science Publishers Ltd
  • Language: English
  • Weight: 408 gr
  • ISBN-10: 2881247288
  • Publisher Date: 01 Jan 1989
  • Binding: Hardback
  • Returnable: N


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