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Ewald summation, named after Paul Peter Ewald, is a method for computing long-range interactions (e.g. electrostatic interactions) in periodic systems.It was first developed as the method for calculating the electrostatic energies of ionic crystals, and is now commonly used for calculating long-range interactions in computational chemistry.
In order to flatten the steep learning curve aqion provides an introduction to fundamental water-related topics in form of a "chemical pocket calculator". Second. The program mediates between two terminological concepts: The calculations are performed in the "scientific realm" of thermodynamics (activities, speciation, log K values, ionic ...
The anion gap is a calculated measure. It is computed with a formula that uses the results of several individual lab tests, each of which measures the concentration of a specific anion or cation. The concentrations are expressed in units of milliequivalents/liter (mEq/L) or in millimoles/litre (mmol/L).
is the sum of an arithmetico-geometric series defined by = =, =, and =, and it converges to =. This sequence corresponds to the expected number of coin tosses required to obtain "tails". The probability T k {\displaystyle T_{k}} of obtaining tails for the first time at the k th toss is as follows:
The sum of the transport numbers for all of the ions in solution always equals unity: = The concept and measurement of transport number were introduced by Johann Wilhelm Hittorf in the year 1853. [1] Liquid junction potential can arise from ions in a solution having different ion transport numbers.
The corresponding Schrödinger equation is easily solved, it factorizes into 3N − 6 equations for one-dimensional harmonic oscillators. The main effort in this approximate solution of the nuclear motion Schrödinger equation is the computation of the Hessian F of V and its diagonalization.
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 ...
In thermodynamics, an activity coefficient is a factor used to account for deviation of a mixture of chemical substances from ideal behaviour. [1] In an ideal mixture, the microscopic interactions between each pair of chemical species are the same (or macroscopically equivalent, the enthalpy change of solution and volume variation in mixing is zero) and, as a result, properties of the mixtures ...