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Another class of machine-learned interatomic potential is the Gaussian approximation potential (GAP), [87] [88] [89] which combines compact descriptors of local atomic environments [90] with Gaussian process regression [91] to machine learn the potential energy surface of a given system.
The molar gas constant (also known as the gas constant, universal gas constant, or ideal gas constant) is denoted by the symbol R or R. It is the molar equivalent to the Boltzmann constant , expressed in units of energy per temperature increment per amount of substance , rather than energy per temperature increment per particle .
The Buckingham potential has been used extensively in simulations of molecular dynamics. Because the exponential term converges to a constant as →, while the term diverges, the Buckingham potential becomes attractive as becomes small. This may be problematic when dealing with a structure with very short interatomic distances, as any nuclei ...
A thermodynamic potential (or more accurately, a thermodynamic potential energy) [1] [2] is a scalar quantity used to represent the thermodynamic state of a system.Just as in mechanics, where potential energy is defined as capacity to do work, similarly different potentials have different meanings.
The relative activity of a species i, denoted a i, is defined [4] [5] as: = where μ i is the (molar) chemical potential of the species i under the conditions of interest, μ o i is the (molar) chemical potential of that species under some defined set of standard conditions, R is the gas constant, T is the thermodynamic temperature and e is the exponential constant.
Some constants, such as the ideal gas constant, R, do not describe the state of a system, and so are not properties. On the other hand, some constants, such as K f (the freezing point depression constant, or cryoscopic constant ), depend on the identity of a substance, and so may be considered to describe the state of a system, and therefore ...
For example, n-type silicon has a higher internal chemical potential of electrons than p-type silicon. In a p–n junction diode at equilibrium the chemical potential (internal chemical potential) varies from the p-type to the n-type side, while the total chemical potential (electrochemical potential, or, Fermi level) is constant throughout the ...
The expression for the Grüneisen constant of a 1D chain with Mie potential exactly coincides with the results of MacDonald and Roy. [4] Using the relation between the Grüneisen parameter and interatomic potential one can derive the simple necessary and sufficient condition for Negative Thermal Expansion in perfect crystals with pair interactions ‴ > ″ ().