Molecular Simulation Studies On Thermophysical Properties
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Molecular Simulation Studies On Thermophysical Properties
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Author : Gabriele Raabe
language : en
Publisher: Springer
Release Date : 2017-02-17
Molecular Simulation Studies On Thermophysical Properties written by Gabriele Raabe and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-02-17 with Science categories.
This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.
Women In Nuclear Engineering Research
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Author : Anne Campbell
language : en
Publisher: Frontiers Media SA
Release Date : 2024-12-24
Women In Nuclear Engineering Research written by Anne Campbell and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-12-24 with Technology & Engineering categories.
Gender inequality represents one of the major problems that affect the academic world and scientific progress. At present, less than 30% of researchers worldwide are women. Long-standing biases and gender stereotypes discourage women away from science-related fields, especially engineering. Engineering as a whole is a historically, and currently, male dominated research field and ensuring that female voices and research receive equal - and indeed greater - visibility, attention, and respect is of vital importance. Scientific progress is only possible and greatly accelerated if we have gender equality. More women involved in a scientific field results in an expansion of the general knowledge in that field. Today, while a gender equal society might be seen as both beneficial and desirable, it is becoming extremely important to show, especially to younger generations, the growing impact of female researchers in science.
Clathrate Hydrates
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Author : John A. Ripmeester
language : en
Publisher: John Wiley & Sons
Release Date : 2022-02-09
Clathrate Hydrates written by John A. Ripmeester and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-02-09 with Technology & Engineering categories.
Clathrate Hydrates All-inclusive reference on clathrate hydrates from a molecular perspective Clathrate hydrates are crystalline water-based inclusion compounds many of which form at high pressures and low temperatures. Molecular science has provided the foundation for many areas of modern hydrate research and applications ranging from desalination processes to flow assurance in oil and gas pipelines. Clathrate Hydrates provides detailed information on the molecular science aspects of hydrate research, covering the structural, compositional, spectroscopic, thermodynamic, and mechanical properties of clathrate hydrates as well as simulation methods and selected engineering applications. Edited and authored by recognized leaders in the field, this comprehensive resource introduces readers to clathrate hydrates and reviews the state-of-the-art of the field. In-depth chapters address different areas of specialization such as characterization of clathrate hydrates using NMR spectroscopy, infrared and Raman spectroscopy, and X-ray and neutron diffraction and scattering. Highlights recent developments in clathrate hydrate research and applications such as natural gas recovery, desalination, and gas separation Reviews various molecular simulation methods for characterizing clathrate hydrates, including quantum mechanical calculations and Monte Carlo results Contains tables of known guest molecules, summaries of structural and physical properties, and different classes of clathrate hydrate phase equilibria Introduces unconventional guest-host interactions, related non-hydrate clathrates, and space-filling cages using the Frank-Kasper approach Covers the molecular motion of guest and host molecules and the relationship between cage geometry and guest dynamics Presents the rate and mechanisms of hydrate formation and decomposition from both macroscopic and microscopic points Clathrate Hydrates: Molecular Science and Characterization is an indispensable reference for materials scientists, physical chemists, chemical engineers, geochemists, and graduate students in relevant areas of science and engineering.
The Art Of Molecular Dynamics Simulation
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Author : D. C. Rapaport
language : en
Publisher: Cambridge University Press
Release Date : 2004-04
The Art Of Molecular Dynamics Simulation written by D. C. Rapaport and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04 with Science categories.
First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.
Thermal Properties Of Nanofluids
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Author : Taher Armaghani
language : en
Publisher: CRC Press
Release Date : 2024-11-13
Thermal Properties Of Nanofluids written by Taher Armaghani and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-11-13 with Technology & Engineering categories.
Thermal Properties of Nanofluids presents emerging prospects for understanding and controlling thermophysical properties at the nanoscale. It covers a comprehensive study of recent progress concerning these properties from the solid state to colloids and, above all, a different look at the effect of temperature on nanofluids’ thermal conducting. Introducing various techniques for measuring solid-state properties, including thermal conductivity, thermal diffusivity, and specific heat capacity, this book presents modeling approaches developed for predicting these properties by molecular dynamic (MD) simulations. It discusses the main factors that affect solid-state properties, such as grain size, grain boundaries, surface interactions, doping, and temperature, and the effects of all these factors. This book will interest industry professionals and academic researchers studying the thermophysical behavior of nanomaterials and heat transfer applications of nanofluids. It will serve graduate engineering students studying advanced fluid mechanics, heat transfer, and nanomaterials.
Inverse Heat Conduction And Heat Exchangers
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Author : Suvanjan Bhattacharyya
language : en
Publisher: BoD – Books on Demand
Release Date : 2020-12-02
Inverse Heat Conduction And Heat Exchangers written by Suvanjan Bhattacharyya and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-12-02 with Science categories.
A direct solution of the heat conduction equation with prescribed initial and boundary conditions yields temperature distribution inside a specimen. The direct solution is mathematically considered as a well-posed one because the solution exists, is unique, and continuously depends on input data. The estimation of unknown parameters from the measured temperature data is known as the inverse problem of heat conduction. An error in temperature measurement, thermal time lagging, thermocouple-cavity, or signal noise data makes stability a problem in the estimation of unknown parameters. The solution of the inverse problem can be obtained by employing the gradient or non-gradient based inverse algorithm. The aim of this book is to analyze the inverse problem and heat exchanger applications in the fields of aerospace, mechanical, applied mechanics, environment sciences, and engineering.
Molecular Dynamics Simulation Of Nanocomposites Using Biovia Materials Studio Lammps And Gromacs
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Author : Sumit Sharma
language : en
Publisher: Elsevier
Release Date : 2025-04-10
Molecular Dynamics Simulation Of Nanocomposites Using Biovia Materials Studio Lammps And Gromacs written by Sumit Sharma and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-04-10 with Technology & Engineering categories.
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs, Second Edition introduces the three major software packages essential for the molecular dynamics simulation of nanocomposites, providing detailed instructions on utilizing each. This content is accompanied by real-world examples that illustrate when each should be applied. Numerous case studies demonstrate how each software package predicts various properties of nanocomposites, encompassing metal-matrix, polymer-matrix, and ceramic-matrix based nanocomposites. Explored properties include mechanical, thermal, optical, and electrical characteristics. This is a valuable resource for students, researchers, and scientists working in the field of molecular dynamics simulation.All chapters have been fully updated to reflect the latest developments in the field, and this new edition has been enriched with additional chapters covering Al composites, machine learning, polymer coatings, and graphene-based materials and carbon nanotubes. - Provides a detailed explanation on the basic commands and modules of Materials Studio, Lammps, and Gromacs - Demonstrates how these materials predict the mechanical, thermal, electrical, and optical properties of nanocomposites - Introduces coding in LAMMPS, explaining modeling using Materials Studio and LAMMPS - Utilizes case studies to illustrate the appropriate software for solving various nanoscale modeling problems
Applications Of Molecular Simulation In The Oil And Gas Industry
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Author : Philippe Ungerer
language : en
Publisher: Editions TECHNIP
Release Date : 2005
Applications Of Molecular Simulation In The Oil And Gas Industry written by Philippe Ungerer and has been published by Editions TECHNIP this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Business & Economics categories.
Molecular simulation is an emerging technology for determining the properties of many systems that are of interest to the oil and gas industry, and more generally to the chemical industry. Based on a universally accepted theoretical background, molecular simulation accounts for the precise structure of molecules in evaluating their interactions. Taking advantage of the availability of powerful computers at moderate cost, molecular simulation is now providing reliable predictions in many cases where classical methods (such as equations of state or group contribution methods) have limited prediction capabilities. This is particularly useful for designing processes involving toxic components, extreme pressure conditions, or adsorption selectivity in microporous adsorbents. Molecular simulation moreover provides a detailed understanding of system behaviour. As illustrated by their award from the American Institute of Chemical Engineers for the best overall performance at the Fluid Simulation Challenge 2004, the authors are recognized experts in Monte Carlo simulation techniques, which they use to address equilibrium properties. This book presents these techniques in sufficient detail for readers to understand how simulation works, and describes many applications for industrially relevant problems. The book is primarily dedicated to chemical engineers who are not yet conversant with molecular simulation techniques. In addition, specialists in molecular simulation will be interested in the large scope of applications presented (including fluid properties, fluid phase equilibria, adsorption in zeolites, etc.).
Proceedings Of The Symposium On Thermophysical Properties
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Author :
language : en
Publisher:
Release Date : 1981
Proceedings Of The Symposium On Thermophysical Properties written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1981 with Gases categories.
An Assessment Of The National Institute Of Standards And Technology Material Measurement Laboratory
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Author : National Academies of Sciences, Engineering, and Medicine
language : en
Publisher: National Academies Press
Release Date : 2017-12-29
An Assessment Of The National Institute Of Standards And Technology Material Measurement Laboratory written by National Academies of Sciences, Engineering, and Medicine and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-12-29 with Technology & Engineering categories.
An Assessment of the National Institute of Standards and Technology Material Measurement Laboratory: Fiscal Year 2017 assesses the scientific and technical work performed by the National Institute of Standards (NIST). This publication reviews technical reports and technical program descriptions prepared by NIST staff summarizes the findings of the authoring panel.