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In atomic physics and quantum chemistry, the Aufbau principle (/ ˈ aʊ f b aʊ /, from German: Aufbauprinzip, lit. ' building-up principle '), also called the Aufbau rule , states that in the ground state of an atom or ion , electrons first fill subshells of the lowest available energy , then fill subshells of higher energy.
This is accomplished by solving heat equations in both regions, subject to given boundary and initial conditions. At the interface between the phases (in the classical problem) the temperature is set to the phase change temperature. To close the mathematical system a further equation, the Stefan condition, is required. This is an energy balance ...
The energy balance is = + + = Note that energy added to the system is counted as positive and energy leaving the system is counted as negative and the summation is zero as expected for a complete cycle that returns the system to its original state. From the energy balance the work out of the system is:
Only one equation of state will not be sufficient to reconstitute the fundamental equation. All equations of state will be needed to fully characterize the thermodynamic system. Note that what is commonly called "the equation of state" is just the "mechanical" equation of state involving the Helmholtz potential and the volume:
The law also defines the internal energy of a system, an extensive property for taking account of the balance of heat and work in the system. Energy cannot be created or destroyed, but it can be transformed from one form to another. In an isolated system the sum of all forms of energy is constant.
A temperature-corrected version that is used in computational mechanics has the form [6] [7]: 61 = [] +;:= where is the bulk speed of sound, is the initial density, is the current density, is Grüneisen's gamma at the reference state, = / is a linear Hugoniot slope coefficient, is the shock wave velocity, is the particle velocity, and is the internal energy per unit reference volume.
Strictly speaking the above equation holds also for systems with chemical reactions if the terms in the balance equation are taken to refer to total mass, i.e. the sum of all the chemical species of the system. In the absence of a chemical reaction the amount of any chemical species flowing in and out will be the same; this gives rise to an ...
Umbrella sampling is another free-energy calculation technique that is typically used for calculating the free-energy change associated with a change in "position" coordinates as opposed to "chemical" coordinates, although umbrella sampling can also be used for a chemical transformation when the "chemical" coordinate is treated as a dynamic ...