## Abstract A simple and efficient procedure of calculating molecular volume (__V__~__M__~) based on the Monte Carlo method is presented. The volume of a molecule is defined by the volume occupied by the 0.001โau electron density envelope. We have employed this method to compute the molecular volum
Calculation of the ion equilibria in milk diffusate and comparison with experiment
โ Scribed by Carl Holt; Douglas G. Dalgleish; Robert Jenness
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 785 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0003-2697
No coin nor oath required. For personal study only.
โฆ Synopsis
A model is described for the ion equilibria between the main salt constituents of bovine milk diffusate. A mass balance equation is constructed for each of the strongly interacting components, consisting of the sum of the concentrations of free and complexed forms of that substance, and an efficient algorithm is given for solving the set of mass balance equations. The model gives calculated free calcium ion concentrations which lie between experimental values determined by ion-selective electrode and murexide methods. Calculated free calcium and magnesium ion concentrations are in general agreement with values determined by a resin equilibrium procedure. The calculated concentrations of ions and complexes in a typical milk diffusate are tabulated.
' Part 2 of a series on the inorganic constituents of milk. For Part 1 see Ref. (31).
๐ SIMILAR VOLUMES
We have measured the HD( o' = 1, J' ) rotational distribution from the D+Hz reaction at a center-of-mass collision energy of about 1.05 eV. The experimental data are compared to distributions derived from two quantum-mechanical (QM) calculations and from a quasiclassical trajectory (QCT) calculation
Computations of the geometry optimized conformationd energxes of styrene at the ST0 3G, 4-21G. and P31G levels of molecular orbital theory, bear out vibronic level fluorescence spectra showing d large fourfold component for the internal torstonal potent& function The torsmnal potential about the C(
Experimentally determined free Ca ion concentrations, measured with a Caselective electrode, were compared with values calculated with a computer program utilizing stability constants of the chelating agents: NTA, EDTA, and EGTA used to set the free ion concentrations in the range of 10d3 to 10-O M.