Non-equilibrium thermodynamicsNon-equilibrium thermodynamics is a branch of thermodynamics that deals with physical systems that are not in thermodynamic equilibrium but can be described in terms of macroscopic quantities (non-equilibrium state variables) that represent an extrapolation of the variables used to specify the system in thermodynamic equilibrium. Non-equilibrium thermodynamics is concerned with transport processes and with the rates of chemical reactions.
Entropy as an arrow of timeEntropy is one of the few quantities in the physical sciences that require a particular direction for time, sometimes called an arrow of time. As one goes "forward" in time, the second law of thermodynamics says, the entropy of an isolated system can increase, but not decrease. Thus, entropy measurement is a way of distinguishing the past from the future. In thermodynamic systems that are not isolated, local entropy can decrease over time, accompanied by a compensating entropy increase in the surroundings; examples include objects undergoing cooling, living systems, and the formation of typical crystals.
Principle of maximum entropyThe principle of maximum entropy states that the probability distribution which best represents the current state of knowledge about a system is the one with largest entropy, in the context of precisely stated prior data (such as a proposition that expresses testable information). Another way of stating this: Take precisely stated prior data or testable information about a probability distribution function. Consider the set of all trial probability distributions that would encode the prior data.
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.
Conjugate priorIn Bayesian probability theory, if the posterior distribution is in the same probability distribution family as the prior probability distribution , the prior and posterior are then called conjugate distributions, and the prior is called a conjugate prior for the likelihood function . A conjugate prior is an algebraic convenience, giving a closed-form expression for the posterior; otherwise, numerical integration may be necessary. Further, conjugate priors may give intuition by more transparently showing how a likelihood function updates a prior distribution.
Second law of thermodynamicsThe second law of thermodynamics is a physical law based on universal experience concerning heat and energy interconversions. One simple statement of the law is that heat always moves from hotter objects to colder objects (or "downhill"), unless energy in some form is supplied to reverse the direction of heat flow. Another definition is: "Not all heat energy can be converted into work in a cyclic process." The second law of thermodynamics in other versions establishes the concept of entropy as a physical property of a thermodynamic system.
Normal-gamma distributionIn probability theory and statistics, the normal-gamma distribution (or Gaussian-gamma distribution) is a bivariate four-parameter family of continuous probability distributions. It is the conjugate prior of a normal distribution with unknown mean and precision. For a pair of random variables, (X,T), suppose that the conditional distribution of X given T is given by meaning that the conditional distribution is a normal distribution with mean and precision — equivalently, with variance Suppose also that the marginal distribution of T is given by where this means that T has a gamma distribution.
Maximum entropy probability distributionIn statistics and information theory, a maximum entropy probability distribution has entropy that is at least as great as that of all other members of a specified class of probability distributions. According to the principle of maximum entropy, if nothing is known about a distribution except that it belongs to a certain class (usually defined in terms of specified properties or measures), then the distribution with the largest entropy should be chosen as the least-informative default.
CrystallographyCrystallography is the experimental science of determining the arrangement of atoms in crystalline solids. Crystallography is a fundamental subject in the fields of materials science and solid-state physics (condensed matter physics). The word crystallography is derived from the Ancient Greek word κρύσταλλος (; "clear ice, rock-crystal"), with its meaning extending to all solids with some degree of transparency, and γράφειν (; "to write").
Student's t-distributionIn probability and statistics, Student's t-distribution (or simply the t-distribution) is a continuous probability distribution that generalizes the standard normal distribution. Like the latter, it is symmetric around zero and bell-shaped. However, has heavier tails and the amount of probability mass in the tails is controlled by the parameter . For the Student's t distribution becomes the standard Cauchy distribution, whereas for it becomes the standard normal distribution .
