Conservation of energyIn physics and chemistry, the law of conservation of energy states that the total energy of an isolated system remains constant; it is said to be conserved over time. Energy can neither be created nor destroyed; rather, it can only be transformed or transferred from one form to another. For instance, chemical energy is converted to kinetic energy when a stick of dynamite explodes. If one adds up all forms of energy that were released in the explosion, such as the kinetic energy and potential energy of the pieces, as well as heat and sound, one will get the exact decrease of chemical energy in the combustion of the dynamite.
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.
ForceIn physics, a force is an influence that can cause an object to change its velocity, i.e., to accelerate, unless counterbalanced by other forces. The concept of force makes the everyday notion of pushing or pulling mathematically precise. Because the magnitude and direction of a force are both important, force is a vector quantity. It is measured in the SI unit of newton (N) and often represented by the symbol F.
Conservation lawIn physics, a conservation law states that a particular measurable property of an isolated physical system does not change as the system evolves over time. Exact conservation laws include conservation of mass-energy, conservation of linear momentum, conservation of angular momentum, and conservation of electric charge. There are also many approximate conservation laws, which apply to such quantities as mass, parity, lepton number, baryon number, strangeness, hypercharge, etc.
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.
Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
Potential energyIn physics, potential energy is the energy held by an object because of its position relative to other objects, stresses within itself, its electric charge, or other factors. The term potential energy was introduced by the 19th-century Scottish engineer and physicist William Rankine, although it has links to the ancient Greek philosopher Aristotle's concept of potentiality. Common types of potential energy include the gravitational potential energy of an object, the elastic potential energy of an extended spring, and the electric potential energy of an electric charge in an electric field.
Conservation of massIn physics and chemistry, the law of conservation of mass or principle of mass conservation states that for any system closed to all transfers of matter and energy, the mass of the system must remain constant over time, as the system's mass cannot change, so the quantity can neither be added nor be removed. Therefore, the quantity of mass is conserved over time. The law implies that mass can neither be created nor destroyed, although it may be rearranged in space, or the entities associated with it may be changed in form.
Energy conservationEnergy conservation is the effort to reduce wasteful energy consumption by using fewer energy services. This can be done by using energy more effectively (using less energy for continuous service) or changing one's behavior to use less service (for example, by driving less). Energy conservation can be achieved through efficient energy use, which has some advantages, including a reduction in greenhouse gas emissions and a smaller carbon footprint, as well as cost, water, and energy savings.
Rotational symmetryRotational symmetry, also known as radial symmetry in geometry, is the property a shape has when it looks the same after some rotation by a partial turn. An object's degree of rotational symmetry is the number of distinct orientations in which it looks exactly the same for each rotation. Certain geometric objects are partially symmetrical when rotated at certain angles such as squares rotated 90°, however the only geometric objects that are fully rotationally symmetric at any angle are spheres, circles and other spheroids.
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
Gravitational energyGravitational energy or gravitational potential energy is the potential energy a massive object has in relation to another massive object due to gravity. It is the potential energy associated with the gravitational field, which is released (converted into kinetic energy) when the objects fall towards each other. Gravitational potential energy increases when two objects are brought further apart. For two pairwise interacting point particles, the gravitational potential energy is given by where and are the masses of the two particles, is the distance between them, and is the gravitational constant.
Energy minimizationIn the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later).
Icosahedral symmetryIn mathematics, and especially in geometry, an object has icosahedral symmetry if it has the same symmetries as a regular icosahedron. Examples of other polyhedra with icosahedral symmetry include the regular dodecahedron (the dual of the icosahedron) and the rhombic triacontahedron. Every polyhedron with icosahedral symmetry has 60 rotational (or orientation-preserving) symmetries and 60 orientation-reversing symmetries (that combine a rotation and a reflection), for a total symmetry order of 120.
Electric potential energyElectric potential energy is a potential energy (measured in joules) that results from conservative Coulomb forces and is associated with the configuration of a particular set of point charges within a defined system. An object may be said to have electric potential energy by virtue of either its own electric charge or its relative position to other electrically charged objects. The term "electric potential energy" is used to describe the potential energy in systems with time-variant electric fields, while the term "electrostatic potential energy" is used to describe the potential energy in systems with time-invariant electric fields.
Conservative forceIn physics, a conservative force is a force with the property that the total work done in moving a particle between two points is independent of the path taken. Equivalently, if a particle travels in a closed loop, the total work done (the sum of the force acting along the path multiplied by the displacement) by a conservative force is zero. A conservative force depends only on the position of the object.
SymmetrySymmetry () in everyday language refers to a sense of harmonious and beautiful proportion and balance. In mathematics, the term has a more precise definition and is usually used to refer to an object that is invariant under some transformations, such as translation, reflection, rotation, or scaling. Although these two meanings of the word can sometimes be told apart, they are intricately related, and hence are discussed together in this article.
Circular symmetryIn geometry, circular symmetry is a type of continuous symmetry for a planar object that can be rotated by any arbitrary angle and map onto itself. Rotational circular symmetry is isomorphic with the circle group in the complex plane, or the special orthogonal group SO(2), and unitary group U(1). Reflective circular symmetry is isomorphic with the orthogonal group O(2). A 2-dimensional object with circular symmetry would consist of concentric circles and annular domains.
Symmetry (geometry)In geometry, an object has symmetry if there is an operation or transformation (such as translation, scaling, rotation or reflection) that maps the figure/object onto itself (i.e., the object has an invariance under the transform). Thus, a symmetry can be thought of as an immunity to change. For instance, a circle rotated about its center will have the same shape and size as the original circle, as all points before and after the transform would be indistinguishable.
Marginal costIn economics, the marginal cost is the change in the total cost that arises when the quantity produced is incremented, the cost of producing additional quantity. In some contexts, it refers to an increment of one unit of output, and in others it refers to the rate of change of total cost as output is increased by an infinitesimal amount. As Figure 1 shows, the marginal cost is measured in dollars per unit, whereas total cost is in dollars, and the marginal cost is the slope of the total cost, the rate at which it increases with output.
