Nanomaterials: Reality and computational modelling

A problem of computer modelling of real nanomaterials is considered. An algorithmic approach based on nanomaterial classification and particular properties of every classification mode, including recently observed technological polymorphism, is suggested. The concept is put in practice using the DYQUAMOD program system, based on semi-empirical quantum-chemical methods, which allows the study of structure and vibrational spectra of nano-sized objects. The computing facilities are demonstrated by a few examples concerning some technologically important materials. © 1995.

Authors
Sheka E.F. 1 , Khavryutchenko V.D.2
Publisher
Elsevier Ltd
Number of issue
5-8
Language
English
Pages
803-806
Status
Published
Volume
6
Year
1995
Organizations
  • 1 Russian Peoples' Friendship University, Moscow, 117302, Russian Federation
  • 2 Institute of Surface Chemistry. Nat. Ac. Sci. of Ukraine, Kiev, 252028, Ukraine
Keywords
Algorithms; Computer simulation; Computer software; Molecular vibrations; Porous materials; Powders; Structure (composition); Classification mode; Semi empirical quantum chemical methods; Technological polymorphism; Vibrational spectra; Nanostructured materials
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/908/