This book addresses key conceptual issues relating to the modern scientific and engineering use of computer simulations. It analyses a broad set of questions, from the nature of computer simulations to their epistemological power, including the many scientific, social and ethics implications of using computer simulations. The book is written in an easily accessible narrative, one that weaves together philosophical questions and scientific technicalities. It will thus appeal equally to all academic scientists, engineers, and researchers in industry interested in questions (and conceivable answers) related to the general practice of computer simulations.

This work is a needed reference for widely used techniques and methods of computer simulation in physics and other disciplines, such as materials science. Molecular dynamics computes a molecule's reactions and dynamics based on physical models; Monte Carlo uses random numbers to image a system's behaviour when there are different possible outcomes with related probabilities. The work conveys both the theoretical foundations as well as applications and "tricks of the trade", that often are scattered across various papers. Thus it will meet a need and fill a gap for every scientist who needs computer simulations for his/her task at hand. In addition to being a reference, case studies and exercises for use as course reading are included.

This book is written to introduce computer simulations to undergraduate college students, freshmen to seniors, in STEM fields. The book starts with concepts from Basic Mathematics: Geometry, Algebra and Calculus, Properties of Elementary Functions (Polynomials, Exponential, Hyperbolic and Trigonometric Functions) are studied and simple differential equations representing these functions are derived. Numerical approximations of first and second order differential equations are studied in terms of finite differences on uniform grids. Computer solutions are obtained via recursive relations or solutions of simultaneous algebraic equations. Comparisons with the exact solutions (known a priori) allow the calculations of the error due to discretization. After the students build confidence in this approach, more problems where the solutions are not known a priori are tackled with applications in many fields. Next, the book gradually addresses linear differential equations with variable coefficients and nonlinear differential equations, including problems of bifurcation and chaos.Applications in Dynamics, Solid Mechanics, Fluid Mechanics, Heat Transfer, Chemical Reactions, and Combustion are included. Biographies of 50 pioneering mathematicians and scientists who contributed to the materials of the book are briefly sketched, to shed light on the history of these STEM fields.Finally, the main concepts discussed in the book, are summarized to make sure that the students do not miss any of them. Also, references for further readings are given for interested readers.

The new book series “The Science and Art of Simulation” (SAS) addresses computer simulations as a scientific activity and engineering artistry (in the sense of a technē). The first volume is devoted to three topics: 1. The Art of Exploring Computer Simulations Philosophy began devoting attention to computer simulations at a relatively early stage. Since then, the unquestioned point of view has been that computer simulation is a new scientific method; the philosophy of simulation is therefore part of the philosophy of science. The first section of this volume discusses this implicit, unchallenged assumption by addressing, from different perspectives, the question of how to explore (and how not to explore) research on computer simulations. Scientists discuss what is still lacking or considered problematic, while philosophers draft new directions for research, and both examine the art of exploring computer simulations. 2. The Art of Understanding Computer Simulations The results of computer simulations are integrated into both political and social decisions. It is implicitly assumed that the more detailed, and consequently more realistic, a computer simulation is, the more useful it will be in decision-making. However, this idea is by no means justified. Different types of computer simulations have to be differentiated, which in turn requires the specific skill of understanding computer simulation results. The articles in this section examine the capabilities and limits of simulation results in political and social contexts, exploring the art of understanding computer simulation results. 3. The Art of Knowing through Computer Simulations? The advent of computer simulation in today’s scientific practices challenges the order of science. What kind of knowledge is gained through computer simulations is the key question in this section. Computer simulations are often compared to experiments or to arguments, and the transformation of our traditional scientific notions might be more challenging than expected – these Ideas are put forward in the third section to conceptualize the art of knowing through computer simulations.

What is it about the structure and organisation of science and technology that has led to the spectacularly successful growth of knowledge during this century? This book explores this important and much debated question in an innovative way, by using computer simulations. The computer simulation of societies and social processes is a methodology which is rapidly becoming recognised for its potential in the social sciences. This book applies the tools of simulation systematically to a specific domain: science and technology studies. The book shows how computer simulation can be applied both to questions in the history and philosophy of science and to issues of concern to sociologists of science and technology. Chapters in the book demonstrate the use of simulation for clarifying the notion of creativity and for understanding the logical processes employed by eminent scientists to make their discoveries. The book begins with three introductory chapters. The first introduces simulation for the social sciences, surveying current work and explaining the advantages and pitfalls of this new methodology. The second and third chapters review recent work on theoretical aspects of social simulation, introducing fundamental concepts such as self organisation and complexity and relating these to the simulation of scientific discovery.

Computer simulation was first pioneered as a scientific tool in meteorology and nuclear physics in the period following World War II, but it has grown rapidly to become indispensible in a wide variety of scientific disciplines, including astrophysics, high-energy physics, climate science, engineering, ecology, and economics. Digital computer simulation helps study phenomena of great complexity, but how much do we know about the limits and possibilities of this new scientific practice? How do simulations compare to traditional experiments? And are they reliable? Eric Winsberg seeks to answer these questions in Science in the Age of Computer Simulation. Scrutinizing these issue with a philosophical lens, Winsberg explores the impact of simulation on such issues as the nature of scientific evidence; the role of values in science; the nature and role of fictions in science; and the relationship between simulation and experiment, theories and data, and theories at different levels of description. Science in the Age of Computer Simulation will transform many of the core issues in philosophy of science, as well as our basic understanding of the role of the digital computer in the sciences.

Although computational modeling and simulation of material deformation was initiated with the study of structurally simple materials and inert environments, there is an increasing demand for predictive simulation of more realistic material structure and physical conditions. In particular, it is recognized that applied mechanical force can plausibly alter chemical reactions inside materials or at material interfaces, though the fundamental reasons for this chemomechanical coupling are studied in a material-speci c manner. Atomistic-level s- ulations can provide insight into the unit processes that facilitate kinetic reactions within complex materials, but the typical nanosecond timescales of such simulations are in contrast to the second-scale to hour-scale timescales of experimentally accessible or technologically relevant timescales. Further, in complex materials these key unit processes are “rare events” due to the high energy barriers associated with those processes. Examples of such rare events include unbinding between two proteins that tether biological cells to extracellular materials [1], unfolding of complex polymers, stiffness and bond breaking in amorphous glass bers and gels [2], and diffusive hops of point defects within crystalline alloys [3].