GasGas is one of the four fundamental states of matter. The others are solid, liquid, and plasma. A pure gas may be made up of individual atoms (e.g. a noble gas like neon), elemental molecules made from one type of atom (e.g. oxygen), or compound molecules made from a variety of atoms (e.g. carbon dioxide). A gas mixture, such as air, contains a variety of pure gases. What distinguishes a gas from liquids and solids is the vast separation of the individual gas particles.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Ideal gasAn ideal gas is a theoretical gas composed of many randomly moving point particles that are not subject to interparticle interactions. The ideal gas concept is useful because it obeys the ideal gas law, a simplified equation of state, and is amenable to analysis under statistical mechanics. The requirement of zero interaction can often be relaxed if, for example, the interaction is perfectly elastic or regarded as point-like collisions.
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.
Water modelIn computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of models have been developed. In general, these can be classified by the following three points; (i) the number of interaction points called site, (ii) whether the model is rigid or flexible, (iii) whether the model includes polarization effects.
Ideal gas lawThe ideal gas law, also called the general gas equation, is the equation of state of a hypothetical ideal gas. It is a good approximation of the behavior of many gases under many conditions, although it has several limitations. It was first stated by Benoît Paul Émile Clapeyron in 1834 as a combination of the empirical Boyle's law, Charles's law, Avogadro's law, and Gay-Lussac's law. The ideal gas law is often written in an empirical form: where , and are the pressure, volume and temperature respectively; is the amount of substance; and is the ideal gas constant.
Kinetic theory of gasesThe kinetic theory of gases is a simple, historically significant classical model of the thermodynamic behavior of gases, with which many principal concepts of thermodynamics were established. The model describes a gas as a large number of identical submicroscopic particles (atoms or molecules), all of which are in constant, rapid, random motion. Their size is assumed to be much smaller than the average distance between the particles. The particles undergo random elastic collisions between themselves and with the enclosing walls of the container.
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.
BehaviorBehavior (American English) or behaviour (British English) is the range of actions and mannerisms made by individuals, organisms, systems or artificial entities in some environment. These systems can include other systems or organisms as well as the inanimate physical environment. It is the computed response of the system or organism to various stimuli or inputs, whether internal or external, conscious or subconscious, overt or covert, and voluntary or involuntary.
Abalone (molecular mechanics)Abalone is a general purpose molecular dynamics and molecular graphics program for simulations of bio-molecules in a periodic boundary conditions in explicit (flexible SPC water model) or in implicit water models. Mainly designed to simulate the protein folding and DNA-ligand complexes in AMBER force field. 3D molecular graphics Automatic Force Field generator for bioelements: H, C, N, O Building and editing chemical structures Library of building blocks Force fields: Assisted Model Building with Energy Re
Behavior modificationBehavior modification is an early approach that used respondent and operant conditioning to change behavior. Based on methodological behaviorism, overt behavior was modified with consequences, including positive and negative reinforcement contingencies to increase desirable behavior, or administering positive and negative punishment and/or extinction to reduce problematic behavior. It also used Flooding desensitization to combat phobias.
Organizational behaviorOrganizational behavior or organisational behaviour (see spelling differences) is the: "study of human behavior in organizational settings, the interface between human behavior and the organization, and the organization itself". Organizational behavioral research can be categorized in at least three ways: individuals in organizations (micro-level) work groups (meso-level) how organizations behave (macro-level) Chester Barnard recognized that individuals behave differently when acting in their organizational role than when acting separately from the organization.
Molecular mechanicsMolecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to millions of atoms.
Defensive wallA defensive wall is a fortification usually used to protect a city, town or other settlement from potential aggressors. The walls can range from simple palisades or earthworks to extensive military fortifications with towers, bastions and gates for access to the city. From ancient to modern times, they were used to enclose settlements. Generally, these are referred to as city walls or town walls, although there were also walls, such as the Great Wall of China, Walls of Benin, Hadrian's Wall, Anastasian Wall, and the Atlantic Wall, which extended far beyond the borders of a city and were used to enclose regions or mark territorial boundaries.
Adaptive behaviorAdaptive behavior is behavior that enables a person (usually used in the context of children) to cope in their environment with greatest success and least conflict with others. This is a term used in the areas of psychology and special education. Adaptive behavior relates to everyday skills or tasks that the "average" person is able to complete, similar to the term life skills. Nonconstructive or disruptive social or personal behaviors can sometimes be used to achieve a constructive outcome.
Applied behavior analysisApplied behavior analysis (ABA), also called behavioral engineering, is a psychological intervention that applies empirical approaches based upon the principles of respondent and operant conditioning to change behavior of social significance. It is the applied form of behavior analysis; the other two forms are radical behaviorism (or the philosophy of the science) and the experimental analysis of behavior (or basic experimental laboratory research).
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.
Professional practice of behavior analysisThe professional practice of behavior analysis is a domain of behavior analysis, the others being radical behaviorism, experimental analysis of behavior and applied behavior analysis. The practice of behavior analysis is the delivery of interventions to consumers that are guided by the principles of radical behaviorism and the research of both experimental and applied behavior analysis. Professional practice seeks to change specific behavior through the implementation of these principles.
Detailed balanceThe principle of detailed balance can be used in kinetic systems which are decomposed into elementary processes (collisions, or steps, or elementary reactions). It states that at equilibrium, each elementary process is in equilibrium with its reverse process. The principle of detailed balance was explicitly introduced for collisions by Ludwig Boltzmann. In 1872, he proved his H-theorem using this principle. The arguments in favor of this property are founded upon microscopic reversibility.
Social behaviorSocial behavior is behavior among two or more organisms within the same species, and encompasses any behavior in which one member affects the other. This is due to an interaction among those members. Social behavior can be seen as similar to an exchange of goods, with the expectation that when you give, you will receive the same. This behavior can be affected by both the qualities of the individual and the environmental (situational) factors. Therefore, social behavior arises as a result of an interaction between the two—the organism and its environment.
