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This digital document is an article from Instrument Business Outlook, published by Strategic Directions International Inc. (SDI) on July 15, 2003. The length of the article is 1197 words. The page length shown above is based on a typical 300-word page. The article is delivered in HTML format and is available in your Amazon.com Digital Locker immediately after purchase. You can view it with any web browser.

Citation Details
Title: Molecular modeling: shaping the future of research.(Industry Overview)
Publication: Instrument Business Outlook (Newsletter)
Date: July 15, 2003
Publisher: Strategic Directions International Inc. (SDI)
Volume: 12Issue: 7Page: 1(2)

Article Type: Industry Overview

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This hard bound spinoff from a special issue of the Journal of Elasticity (volume 100: 1-2) features an English translation of an important 1955 paper by Walter Noll, “Die Herteitung der Grundgleichungen der Thermomechanik der Kontinua aus der statistischen Mechanik.” In this paper, Noll addresses and analyses the seminal paper of Irving and Kirkwood, published five years earlier, on “The Statistical Mechanical Theory of Transport Processes. IV, The Equations of Hydrodynamics.” Noll gives new interpretations and provides a firm setting for ideas advancedby Irving & Kirkwood that clearly and directly relate to the basic principles of continuum mechanics. However, the original German paper of Noll seems not to have gained the attention that it deserved as the field of statistical mechanics grew both fundamentally and in applications. By providing an English translation of Noll’s paper, Lehoucq & Von Lilienfeld-Toal have provided a great service to the scientific community.The Noll translation is presented here to expose fundamental ideas of statistical mechanics that are of major importance in the modeling of small-scale behavior and its link to macroscopic observations. In recent years there has been a rapidly increasing reliance upon and interest in multi scale methods in computation. This has accentuatedthe need to establish meaningful connections between atomistic and continuum descriptions of contact interactions such as stress and heat flux.In recognition of Noll’s contribution, the translation is accompanied by four relevant and invited papers, including one, entitled “Thoughts on the Concept of Stress,” by Noll himself. ... Read more

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One of the recent advances in materials science has focused on developing materials that have two or more crystalline systems mixed at the nanoscale. Until now, the development and the analyses of such materials have primarily been experimental. In the current research, a framework based on classical molecular dynamics (MD) is developed for analyzing deformation mechanisms in nanostructural materials consisting of more than one crystalline system. The material system of focus is a combination of fcc-Al and ?-Fe2O3. The framework includes the development of an interatomic potential, a scalable parallel MD code, nanocrystalline composite structures, and methodologies for the quasistatic and dynamic strength analyses. The framework is applied to analyze the nanoscale mechanical behavior of the Al+Fe2O3 material system in two different settings. First, quasistatic strength analyses of nanocrystalline composites with average grain sizes varying from 3.9 nm to 7.2 nm are performed. Second, shock wave propagation analyses in single crystalline Al, Fe2O3, and one of their interfaces are carried out. ... Read more

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This third volume in a series presenting advances in molecular modelling, contains articles dealing with several different aspects of the field, including the use of modelling techniques to gain insight into the origins of enantioselectivity and diastereoselectivity in several chemical reactions. ... Read more

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This digital document is an article from Emerging Food R&D Report, published by Food Technology Intelligence, Inc. on March 1, 1999. The length of the article is 494 words. The page length shown above is based on a typical 300-word page. The article is delivered in HTML format and is available in your Amazon.com Digital Locker immediately after purchase. You can view it with any web browser.

Citation Details
Title: Harness molecular modeling to predict activity, functionality.
Publication: Emerging Food R&D Report (Newsletter)
Date: March 1, 1999
Publisher: Food Technology Intelligence, Inc.
Volume: 9Issue: 12Page: NA

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This digital document is an article from Canadian Chemical News, published by Thomson Gale on November 1, 2005. The length of the article is 1637 words. The page length shown above is based on a typical 300-word page. The article is delivered in HTML format and is available in your Amazon.com Digital Locker immediately after purchase. You can view it with any web browser.

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Title: Modelisation moleculaire theorie et/ou experience.(molecular modeling theory and experience)
Author: Armand Soldera
Publication: Canadian Chemical News (Magazine/Journal)
Date: November 1, 2005
Publisher: Thomson Gale
Volume: 57Issue: 10Page: 18(2)

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Molecular Modeling is a powerful tool of computational chemistry and is widely used in many research areas, such as drug design or biotechnology. This volume publishes, in printed form, all articles on the subject published by the Journal of Molecular Modeling online in the Internet during 1996 . The printed version guarantees easy access to all articles without connecting to Internet; the accompanying CD delivers all articles including the multimedia applications and supplementary material not available online. ... Read more

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Turbulent compression is considered a key process in molecular cloud and star formation. Over the last years, interstellar turbulence has thus been studied both in direct observations and in computer simulations. Apart from Kolmogorov's phenomenological model of incompressible turbulence, however, a complete theory of highly compressible turbulence remains elusive. The goal of this work is to improve our understanding of the role of interstellar turbulence for star formation. In particular, the two limiting cases of turbulence energy injection are investigated in hydrodynamical computer simulations: solenoidal forcing and compressive forcing. It is shown that these two limiting cases yield significantly different turbulence statistics and star formation rates. Different observed regions also show evidence of different mixtures of compressive and solenoidal forcing. This work should be useful for both observational and theoretical astrophysicists, as well as for readers interested in more general properties of interstellar turbulence and star formation, and in how these are modeled in computer simulations. ... Read more