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Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials br
Related concepts (28)
Temperature
Temperature is a physical quantity that expresses quantitatively the perceptions of hotness and coldness. Temperature is measured with a thermometer. Thermometers are calibrated in various temperature scales that historically have relied on various reference points and thermometric substances for definition. The most common scales are the Celsius scale with the unit symbol °C (formerly called centigrade), the Fahrenheit scale (°F), and the Kelvin scale (K), the latter being used predominantly for scientific purposes.
Mechanical calculator
A mechanical calculator, or calculating machine, is a mechanical device used to perform the basic operations of arithmetic automatically, or (historically) a simulation such as an analog computer or a slide rule. Most mechanical calculators were comparable in size to small desktop computers and have been rendered obsolete by the advent of the electronic calculator and the digital computer. Surviving notes from Wilhelm Schickard in 1623 reveal that he designed and had built the earliest of the modern attempts at mechanizing calculation.
Adder (electronics)
An adder, or summer, is a digital circuit that performs addition of numbers. In many computers and other kinds of processors adders are used in the arithmetic logic units (ALUs). They are also used in other parts of the processor, where they are used to calculate addresses, table indices, increment and decrement operators and similar operations. Although adders can be constructed for many number representations, such as binary-coded decimal or excess-3, the most common adders operate on binary numbers.
Thermodynamic temperature
Thermodynamic temperature is a quantity defined in thermodynamics as distinct from kinetic theory or statistical mechanics. Historically, thermodynamic temperature was defined by Lord Kelvin in terms of a macroscopic relation between thermodynamic work and heat transfer as defined in thermodynamics, but the kelvin was redefined by international agreement in 2019 in terms of phenomena that are now understood as manifestations of the kinetic energy of free motion of microscopic particles such as atoms, molecules, and electrons.
Boltzmann constant
The Boltzmann constant (kB or k) is the proportionality factor that relates the average relative thermal energy of particles in a gas with the thermodynamic temperature of the gas. It occurs in the definitions of the kelvin and the gas constant, and in Planck's law of black-body radiation and Boltzmann's entropy formula, and is used in calculating thermal noise in resistors. The Boltzmann constant has dimensions of energy divided by temperature, the same as entropy. It is named after the Austrian scientist Ludwig Boltzmann.
NOR gate
The NOR gate is a digital logic gate that implements logical NOR - it behaves according to the truth table to the right. A HIGH output (1) results if both the inputs to the gate are LOW (0); if one or both input is HIGH (1), a LOW output (0) results. NOR is the result of the negation of the OR operator. It can also in some senses be seen as the inverse of an AND gate. NOR is a functionally complete operation—NOR gates can be combined to generate any other logical function. It shares this property with the NAND gate.
Difference engine
A difference engine is an automatic mechanical calculator designed to tabulate polynomial functions. It was designed in the 1820s, and was first created by Charles Babbage. The name, the difference engine, is derived from the method of divided differences, a way to interpolate or tabulate functions by using a small set of polynomial co-efficients. Some of the most common mathematical functions used in engineering, science and navigation, are built from logarithmic and trigonometric functions, which can be approximated by polynomials, so a difference engine can compute many useful tables.
Gas constant
The molar gas constant (also known as the gas constant, universal gas constant, or ideal gas constant) is denoted by the symbol R or . It is the molar equivalent to the Boltzmann constant, expressed in units of energy per temperature increment per amount of substance, i.e. the pressure–volume product, rather than energy per temperature increment per particle. The constant is also a combination of the constants from Boyle's law, Charles's law, Avogadro's law, and Gay-Lussac's law.
Molecular modelling
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Molecular dynamics
Molecular 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.