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.

This book is concerned with the prediction of thermodynamic and transport properties of gases and liquids. The prediction of such properties is essential for the solution of many problems encountered in chemical and process engineering as well as in other areas of science and technology. The book aims to present the best of those modern methods which are capable of practical application. It begins with basic scientific principles and formal results which are subsequently developed into practical methods of prediction. Numerous examples, supported by a suite of computer programmes, illustrate applications of the methods. The book is aimed primarily at the student market (for both undergraduate and taught postgraduate courses) but it will also be useful for those engaged in research and for chemical and process engineering professionals.

This book is concerned with the prediction of thermodynamic and transport properties of gases and liquids. The prediction of such properties is essential for the solution of many problems encountered in chemical and process engineering as well as in other areas of science and technology. The book aims to present the best of those modern methods which are capable of practical application. It begins with basic scientific principles and formal results which are subsequently developed into practical methods of prediction. Numerous examples, supported by a suite of computer programmes, illustrate applications of the methods. The book is aimed primarily at the student market (for both undergraduate and taught postgraduate courses) but it will also be useful for those engaged in research and for chemical and process engineering professionals.

The aim of this book is to examine some of the important aspects of recent progress in the use of molecular simulation for investigating fluids. It encompasses both Monte Carlo and molecular dynamic techniques providing details of theory, algorithms and implementation.

This is an open access book reporting the results of nine years research of the International Research Training Group (IRTG) 2057, funded by the German Research Foundation (DFG). The IRTG is a joint venture between the TU Kaiserslautern, the University of California Berkeley, and University of California Davis. The book is content-driven mainly by two disciplines: engineering and computer science. Through the application of scientific knowledge and advanced computer-based methods in conjunction with physical models on a level unrealized in the past, technologies and methods are promoted, which can be used for planning and optimization of manufacturing systems and processes. As a result, fundamental understanding as well as extensive systems, tools and computational algorithms, which significantly improve the integration of advanced computational methods for solving problems of manufacturing systems and processes will be available. This open access book is of interest to any researcher dealing with process and factory planning in manufacturing, like for cutting and additive manufacturing.

Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids. - Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms - Covers the application of both MPI and GPU programming to molecular simulation - Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches - Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning

This book sheds new light on component surfaces and the scientific fundamentals of their creation, characterization, and application. The book also provides a new interdisciplinary perspective on the topic, studying component surfaces with a multiscale approach and linking fundamental and applied research. The book builds on the success of the coordinated research project funded by Deutsche Forschungsgemeinschaft (DFG) from 2011 – 2023: the CollaborativeResearch Center CRC 926 “Microscale Morphology of Component Surfaces (MI-COS)”, in which, over the years, 100+ researchers have co-operated at the University of Kaiserslautern, Germany, and affiliated institutes, yielding 500+ scientific papers in journals from different fields of science and engineering. Divided into 2 main parts, the book starts with an introduction to the concept of Manufacturing-Morphology-Property (MMP) Relationships and dives into the fundamentals and technologies, including topics such as the geometrical, microstructural, and chemical characterization, indentation, and scratching on the nanoscale, micro milling and micro grinding, cryogenic machining, cold spraying, and additive manufacturing. In the first part, readers discover more about the interactions between particles and surfaces, the interrelationship of manufacturing, surface morphology and properties of titanium, the influence of manufacturing and load conditions on the phase transformation and fatigue of austenitic stainless steels, and the influence of surface morphology on fatigue and tribological behavior of Transformation-Induced-Plasticity (TRIP)/Twinning-Induced Plasticity (TWIP) Steels. The second part of this book is devoted to the applications of component surfaces, covering topics like the manufacturing of areal material measures, MMP relationships for rotating shaft sealing systems, the influence of the surface morphology on rolling bearing life under mixed lubrication, MMP relationships for chain joints, and MMP for biofilms. Scientists and engineers who deal with the influence of surfaces on macroscopic properties of components and who are interested in designing and manufacturing these surfaces to obtain desired component properties will understand the appeal of this work. Given its interdisciplinary breadth, the book also appeals to scholars and professionals in the fields of mechanical engineering, process engineering, and physics.