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The NIST interatomic potential repository provides a collection of fitted interatomic potentials, either as fitted parameter values or numerical tables of the potential functions. [76] The OpenKIM [ 77 ] project also provides a repository of fitted potentials, along with collections of validation tests and a software framework for promoting ...
where T = temperature, S = entropy, p = pressure, V = volume. N i is the number of particles of type i in the system and μ i is the chemical potential for an i-type particle.The set of all N i are also included as natural variables but may be ignored when no chemical reactions are occurring which cause them to change.
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.
The gas constant occurs in the ideal gas law: = = where P is the absolute pressure, V is the volume of gas, n is the amount of substance, m is the mass, and T is the thermodynamic temperature. R specific is the mass-specific gas constant. The gas constant is expressed in the same unit as molar heat.
Thus in 2D and 3D negative thermal expansion in close-packed systems with pair interactions is realized even when the third derivative of the potential is zero or even negative. Note that one-dimensional and multidimensional cases are qualitatively different. In 1D thermal expansion is caused by anharmonicity of interatomic potential only ...
The Lennard-Jones potential is a simple model that still manages to describe the essential features of interactions between simple atoms and molecules: Two interacting particles repel each other at very close distance, attract each other at moderate distance, and eventually stop interacting at infinite distance, as shown in the Figure.
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 ...
The concept of potential temperature applies to any stratified fluid. It is most frequently used in the atmospheric sciences and oceanography. [2] The reason that it is used in both fields is that changes in pressure can result in warmer fluid residing under colder fluid – examples being dropping air temperature with altitude and increasing water temperature with depth in very deep ocean ...