Calculating Ice Water Interfacial Free Energy By Molecular Simulation
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Author | : Jordi Fraxedas |
Publisher | : CRC Press |
Total Pages | : 253 |
Release | : 2014-04-15 |
Genre | : Science |
ISBN | : 1439861056 |
Water, with its simple molecular structure, reveals a complex nature upon interaction with other molecules and surfaces. Water at Interfaces: A Molecular Approach provides a broad, multidisciplinary introduction to water at interfaces, focusing on its molecular characteristics. The book considers interfaces at different length scales from single wa
Author | : Sukarno Ferreira |
Publisher | : BoD – Books on Demand |
Total Pages | : 436 |
Release | : 2013-02-20 |
Genre | : Science |
ISBN | : 9535110101 |
Crystal growth is the key step of a great number of very important applications. The development of new devices and products, from the traditional microelectronic industry to pharmaceutical industry and many others, depends on crystallization processes. The objective of this book is not to cover all areas of crystal growth but just present, as specified in the title, important selected topics, as applied to organic and inorganic systems. All authors have been selected for being key researchers in their field of specialization, working in important universities and research labs around the world. The first section is mainly devoted to biological systems and covers topics like proteins, bone and ice crystallization. The second section brings some applications to inorganic systems and describes more general growth techniques like chemical vapor crystallization and electrodeposition. This book is mostly recommended for students working in the field of crystal growth and for scientists and engineers in the fields of crystalline materials, crystal engineering and the industrial applications of crystallization processes.
Author | : Douglas Henderson |
Publisher | : Springer Science & Business Media |
Total Pages | : 442 |
Release | : |
Genre | : |
ISBN | : 9781402036620 |
Author | : |
Publisher | : Elsevier |
Total Pages | : 703 |
Release | : 2013-10-31 |
Genre | : Science |
ISBN | : 0124166555 |
This new volume of Methods in Enzymology continues the legacy of this premier serial with quality chapters authored by leaders in the field. This volume covers research methods in biomineralization science, and includes sections on such topics as determining solution chemistry, structure and nucleation; probing structure and dynamics at surfaces; and interfaces mapping biomineral and morphology and ultrastructure. - Continues the legacy of this premier serial with quality chapters authored by leaders in the field - Covers research methods in biomineralization science - Contains sections on such topics as and includes sections on such topics as determining solution chemistry, structure and nucleation; probing structure and dynamics at surfaces; and interfaces mapping biomineral and morphology and ultrastructure
Author | : M. P. Allen |
Publisher | : Oxford University Press |
Total Pages | : 641 |
Release | : 2017 |
Genre | : Computers |
ISBN | : 0198803192 |
This is the second edition of a widely used practical guide to computer simulations of liquids. The technique uses a model for the way molecules interact, to predict how large numbers of them behave in liquid state. This essential introduction to this rapidly growing field is complete with illustrative computer code.
Author | : Jerzy Leszczynski |
Publisher | : Springer Science & Business Media |
Total Pages | : 468 |
Release | : 2009-10-03 |
Genre | : Science |
ISBN | : 9048126878 |
"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.
Author | : Duanyun Cao |
Publisher | : Springer Nature |
Total Pages | : 149 |
Release | : 2023-03-14 |
Genre | : Science |
ISBN | : 9811969213 |
This thesis highlights the study into the structures and dynamics of interfacial water, which is a cutting edge issue in condensed matter physics. Using the first principles calculation, classical molecular dynamics simulation and the simulation of atomic force microscopy (AFM), combined with the experimental results of AFM, the book systematically studies interfacial water at the atomic scale, especially the structure and growth mechanism of two-dimensional ice on hydrophobic Au (111) surface, the structure and the interconversion of the Eigen/Zundel hydrated proton on the Au(111) and Pt(111) surfaces, the microstructure and the hydration effect of the diffusion of ion hydrates on NaCl surface. This book displays the atomic scale information about the interaction between water and surface, and achieves many innovative results. Furthermore, the research methods included in this book can be further extended to study the more complex interfacial systems.
Author | : Wolfgang E. Nagel |
Publisher | : Springer |
Total Pages | : 701 |
Release | : 2016-02-05 |
Genre | : Computers |
ISBN | : 331924633X |
This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2015. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.
Author | : D.P. Landau |
Publisher | : Springer Science & Business Media |
Total Pages | : 279 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 3642594069 |
Over the last 30 years, Professor David P. Landau's trailblazing research achievements and influential leadership have helped establish computer sim ulation as a powerful and incisive mode of scientific investigation, now on a par in the physical sciences with experimental and theoretical research. This year, we were very pleased to organize a special one-day symposium honor ing the 60th birthday of our distinguished colleague and friend. This event was held in conjunction with and immediately following the annual computer simulations workshop that Professor Landau founded 14 years ago. Many of the papers presented at this honorary symposium are integrated into this pro ceedings volume, and the accompanying photograph of participants serves to commemorate this very special event. This volume contains both invited papers and contributed presentations on problems in both classical and quantum condensed matter physics. We hope that each reader will benefit from specialized results as well as profit from exposure to new algorithms, methods of analysis, and conceptual devel opments.
Author | : Werner F. Kuhs |
Publisher | : Royal Society of Chemistry |
Total Pages | : 721 |
Release | : 2007 |
Genre | : Science |
ISBN | : 0854043500 |
Physics and Chemistry of Ice is an authoritative summary of state-of the-art research contributions from the world's leading scientists. A key selection of submissions from to the 11th International Conference on the Physics and Chemistry of Ice, 2006 are presented here with a foreword by Werner F. Kuhs. An invaluable resource, this book provides researchers and professionals with up-to-date coverage on a wide range of areas in ice science including: " Spectroscopic and diffraction studies " Molecular dynamics simulations " Studies of ice mechanics " Quantum mechanical ab initio calculations " Ice and hydrate crystal growth and inhibition studies " Bulk and surface properties of ice and gas hydrates " Snow physics and chemistry This insight into topical aspects of ice research is a key point of reference for physicists, chemists, galciologists, cryo-biologists and professionals working in the fields of ice and hydrogen bonding. The Editor Werner F. Kuhs is a Professor of Crystallography at the University of G÷ttingen, Germany and has a career spanning 25 years of research in the field of water ices and gas hydrates using diffraction methods, neutron and Raman spectroscopy, scanning electron microscopy, atomic force and molecular dynamics simulations. He was the Chair of the 11th International Conference on the Physics and Chemistry of Ice.