Table of thermodynamic equationsCommon thermodynamic equations and quantities in thermodynamics, using mathematical notation, are as follows: List of thermodynamic propertiesThermodynamic potentialFree entropy and Defining equation (physical chemistry) Many of the definitions below are also used in the thermodynamics of chemical reactions. Heat capacity and Thermal expansion Thermal conductivity The equations in this article are classified by subject. where kB is the Boltzmann constant, and Ω denotes the volume of macrostate in the phase space or otherwise called thermodynamic probability.
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.
Absolute zeroAbsolute zero is the lowest limit of the thermodynamic temperature scale; a state at which the enthalpy and entropy of a cooled ideal gas reach their minimum value, taken as zero kelvin. The fundamental particles of nature have minimum vibrational motion, retaining only quantum mechanical, zero-point energy-induced particle motion. The theoretical temperature is determined by extrapolating the ideal gas law; by international agreement, absolute zero is taken as −273.
Quantum thermodynamicsQuantum thermodynamics is the study of the relations between two independent physical theories: thermodynamics and quantum mechanics. The two independent theories address the physical phenomena of light and matter. In 1905, Albert Einstein argued that the requirement of consistency between thermodynamics and electromagnetism leads to the conclusion that light is quantized obtaining the relation . This paper is the dawn of quantum theory. In a few decades quantum theory became established with an independent set of rules.
Ultracold atomIn condensed matter physics, an ultracold atom is an atom with a temperature near absolute zero. At such temperatures, an atom's quantum-mechanical properties become important. To reach such low temperatures, a combination of several techniques typically has to be used. First, atoms are trapped and pre-cooled via laser cooling in a magneto-optical trap. To reach the lowest possible temperature, further cooling is performed using evaporative cooling in a magnetic or optical trap.
Entropy productionEntropy production (or generation) is the amount of entropy which is produced during heat process to evaluate the efficiency of the process. Entropy is produced in irreversible processes. The importance of avoiding irreversible processes (hence reducing the entropy production) was recognized as early as 1824 by Carnot. In 1865 Rudolf Clausius expanded his previous work from 1854 on the concept of "unkompensierte Verwandlungen" (uncompensated transformations), which, in our modern nomenclature, would be called the entropy production.
Entropy (classical thermodynamics)In classical thermodynamics, entropy () is a property of a thermodynamic system that expresses the direction or outcome of spontaneous changes in the system. The term was introduced by Rudolf Clausius in the mid-19th century to explain the relationship of the internal energy that is available or unavailable for transformations in form of heat and work. Entropy predicts that certain processes are irreversible or impossible, despite not violating the conservation of energy.
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.
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.
Hagedorn temperatureThe Hagedorn temperature, TH, is the temperature in theoretical physics where hadronic matter (i.e. ordinary matter) is no longer stable, and must either "evaporate" or convert into quark matter; as such, it can be thought of as the "boiling point" of hadronic matter. It was discovered by Rolf Hagedorn. The Hagedorn temperature exists because the amount of energy available is high enough that matter particle (quark–antiquark) pairs can be spontaneously pulled from vacuum.
