Limiting assumptions in molecular modeling: electrostatics

Molecular mechanics attempts to represent intermolecular interactions in terms of classical physics. Initial efforts assumed a point charge located at the atom center and coulombic interactions. It is been recognized over multiple decades that simply representing electrostatics with a charge on each atom failed to reproduce the electrostatic potential surrounding a molecule as estimated by quantum mechanics. Molecular orbitals are not spherically symmetrical, an implicit assumption of monopole electrostatics. This perspective reviews recent evidence that requires use of multipole electrostatics and polarizability in molecular modeling.     

Determination of anionic surfactants during wastewater recycling process by ion pair chromatography with suppressed conductivity detection

A direct approach utilizing ion pairing reversed-phase chromatography coupled with suppressed conductivity detection was developed to monitor biodegradation of anionic surfactants during wastewater recycling through hydroponic plant growth systems and fixed-film bioreactors. Samples of hydroponic nutrient solution and bioreactor effluent with high concentrations (up to 120 mS electrical conductance) of inorganic ions can be analyzed without pretreatment or interference. The presence of non-ionic surfactants did not significantly affect the analysis. Dynamic linear ranges for tested surfactants [Igepon TC-42, ammonium lauryl sulfate, sodium laureth sulfate and sodium alkyl (C10-C16) ether sulfate] were 2 to approximately 500, 1 to approximately 500, 2.5 to approximately 550 and 3.0 to approximately 630 microg/ml, respectively.     

Oil-continuous microemulsions composed of hexane, water, and 2-propanol

On the basis of conductivity and centrifugation data and visual examination, ternary phase diagrams were prepared for systems composed of hexane, water, and 2-propanol. Certain ternary compositions were shown to be oil-continuous microemulsions, even though a soap or detergent was not present. Of a number of short-chain alcohols tested, only 2-propanol and 1-propanol could stabilize a microemulsified ternary solution. Addition of a small amount of hexadecyltrimethylammonium perchlorate to the ternary solutions produced only modest changes in the ternary phase diagram. However, in the presence of hexadecyltrimethylammonium salts, most short-chain alcohols containing less than eight carbons could stabilize an oil-continuous microemulsion.     

Theory for superconductivity in Pd-H and Pd-D systems

A theory is presented explaining the recently observed superconductivity at 9 °K in Pd-H and at 11 °K in Pd-D as due to the quenching of the spin-fluctuations and as due to the decrease of the Coulomb pseudo-potential μ present in Pd. That one observes for PdD a larger superconducting transition temperatureT _c than for PdH is explained by the larger lattice expansion resulting for adding H to Pd. The observed non-monotonic dependence ofT _c on the Hydrogen concentration is explained by the fact that approximately λ ∝N(0) for smallN(0), whereN(0) is the electronic density of states at the Fermi-energy and where λ denotes the electron-phonon coupling constant. Superconducting transition temperatures are estimated for PtH and RhH.     

High-pressure heat capacity of chromiumnear the néel line

An a.c. calorimetric technique has been developed for high-pressure work and used for the study of chromium near its Néel transition line. Heat capacity data were obtained as a function of pressure along four isotherms. At 37·51 and 34·95°C the C_p values showed lambda-like singularities at 490 and 890 bar, respectively. At 32·60°C there was a finite cusp in C_p at a transition pressure of 1060 bar. At 27·75°C there was, surprisingly, no indication of any heat capacity anomaly at an expected transition pressure of ～2900 bar.     

Entropy minimization and spectral dissimilarity curve resolution technique applied to nuclear magnetic resonance data sets

The use of entropy minimization and spectral dissimilarity is applied to three nuclear magnetic resonance (NMR) data sets. The data sets contain 2, 2, and 3 observables each. It was found that without any a priori information the sets of pure component spectra underlying the NMR spectroscopic observations could be extracted. These successful spectral resolutions suggest that a combined entropy minimization and spectral dissimilarity approach can be further developed for even larger NMR data sets containing a larger number of observables. Brief comparison to DECRA and PMF curve resolution results is also presented.     

Characterization of completions of reduced local rings

We find necessary and sufficient conditions for a complete local ring to be the completion of a reduced local ring. Explicitly, these conditions on a complete local ring with maximal ideal are (i) or , and (ii) for all , if is an integer of , then .