Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
SystemA system is a group of interacting or interrelated elements that act according to a set of rules to form a unified whole. A system, surrounded and influenced by its environment, is described by its boundaries, structure and purpose and is expressed in its functioning. Systems are the subjects of study of systems theory and other systems sciences. Systems have several common properties and characteristics, including structure, function(s), behavior and interconnectivity.
SimulationA simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.
Systems scienceSystems science, also referred to as systems research, or, simply, systems, is a transdisciplinary field concerned with understanding systems—from simple to complex—in nature, society, cognition, engineering, technology and science itself. The field is diverse, spanning the formal, natural, social, and applied sciences. To systems scientists, the world can be understood as a system of systems.
Peer reviewPeer review is the evaluation of work by one or more people with similar competencies as the producers of the work (peers). It functions as a form of self-regulation by qualified members of a profession within the relevant field. Peer review methods are used to maintain quality standards, improve performance, and provide credibility. In academia, scholarly peer review is often used to determine an academic paper's suitability for publication. Peer review can be categorized by the type of activity and by the field or profession in which the activity occurs, e.
Scholarly peer reviewScholarly peer review or academic peer review (also known as refereeing) is the process of having a draft version of a researcher's methods and findings reviewed (usually anonymously) by experts (or "peers") in the same field. Peer review is widely used for helping the academic publisher (that is, the editor-in-chief, the editorial board or the program committee) decide whether the work should be accepted, considered acceptable with revisions, or rejected for official publication in an academic journal, a monograph or in the proceedings of an academic conference.
Computer simulationComputer simulation is the process of mathematical modelling, performed on a computer, which is designed to predict the behaviour of, or the outcome of, a real-world or physical system. The reliability of some mathematical models can be determined by comparing their results to the real-world outcomes they aim to predict. Computer simulations have become a useful tool for the mathematical modeling of many natural systems in physics (computational physics), astrophysics, climatology, chemistry, biology and manufacturing, as well as human systems in economics, psychology, social science, health care and engineering.
Scientific methodThe scientific method is an empirical method for acquiring knowledge that has characterized the development of science since at least the 17th century (with notable practitioners in previous centuries; see the article history of scientific method for additional detail.) It involves careful observation, applying rigorous skepticism about what is observed, given that cognitive assumptions can distort how one interprets the observation.
Social simulationSocial simulation is a research field that applies computational methods to study issues in the social sciences. The issues explored include problems in computational law, psychology, organizational behavior, sociology, political science, economics, anthropology, geography, engineering, archaeology and linguistics . Social simulation aims to cross the gap between the descriptive approach used in the social sciences and the formal approach used in the natural sciences, by moving the focus on the processes/mechanisms/behaviors that build the social reality.
Review articleA review article is an article that summarizes the current state of understanding on a topic within a certain discipline. A review article is generally considered a secondary source since it may analyze and discuss the method and conclusions in previously published studies. It resembles a survey article or, in news publishing, overview article, which also surveys and summarizes previously published primary and secondary sources, instead of reporting new facts and results.
Systems engineeringSystems engineering is an interdisciplinary field of engineering and engineering management that focuses on how to design, integrate, and manage complex systems over their life cycles. At its core, systems engineering utilizes systems thinking principles to organize this body of knowledge. The individual outcome of such efforts, an engineered system, can be defined as a combination of components that work in synergy to collectively perform a useful function.
Literature reviewA literature review is an overview of the previously published works on a topic. The term can refer to a full scholarly paper or a section of a scholarly work such as a book, or an article. Either way, a literature review is supposed to provide the researcher/author and the audiences with a general image of the existing knowledge on the topic under question. A good literature review can ensure that a proper research question has been asked and a proper theoretical framework and/or research methodology have been chosen.
System of systemsSystem of systems is a collection of task-oriented or dedicated systems that pool their resources and capabilities together to create a new, more complex system which offers more functionality and performance than simply the sum of the constituent systems. Currently, systems of systems is a critical research discipline for which frames of reference, thought processes, quantitative analysis, tools, and design methods are incomplete. The methodology for defining, abstracting, modeling, and analyzing system of systems problems is typically referred to as system of systems engineering.
System dynamicsSystem dynamics (SD) is an approach to understanding the nonlinear behaviour of complex systems over time using stocks, flows, internal feedback loops, table functions and time delays. System dynamics is a methodology and mathematical modeling technique to frame, understand, and discuss complex issues and problems. Originally developed in the 1950s to help corporate managers improve their understanding of industrial processes, SD is currently being used throughout the public and private sector for policy analysis and design.
Systems biologySystems biology is the computational and mathematical analysis and modeling of complex biological systems. It is a biology-based interdisciplinary field of study that focuses on complex interactions within biological systems, using a holistic approach (holism instead of the more traditional reductionism) to biological research. Particularly from the year 2000 onwards, the concept has been used widely in biology in a variety of contexts.
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Military simulationMilitary simulations, also known informally as war games, are simulations in which theories of warfare can be tested and refined without the need for actual hostilities. Military simulations are seen as a useful way to develop tactical, strategical and doctrinal solutions, but critics argue that the conclusions drawn from such models are inherently flawed, due to the approximate nature of the models used. Many professional analysts object to the term wargames as this is generally taken to be referring to the civilian hobby, thus the preference for the term simulation.
Systems modelingSystems modeling or system modeling is the interdisciplinary study of the use of models to conceptualize and construct systems in business and IT development. A common type of systems modeling is function modeling, with specific techniques such as the Functional Flow Block Diagram and IDEF0. These models can be extended using functional decomposition, and can be linked to requirements models for further systems partition.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Dynamical systems theoryDynamical systems theory is an area of mathematics used to describe the behavior of complex dynamical systems, usually by employing differential equations or difference equations. When differential equations are employed, the theory is called continuous dynamical systems. From a physical point of view, continuous dynamical systems is a generalization of classical mechanics, a generalization where the equations of motion are postulated directly and are not constrained to be Euler–Lagrange equations of a least action principle.
