NOPR Collection:

On the transient solution of birth-death master equation with an application to a chiral chemical system

2017-05-01T10:07:00Z

Title: On the transient solution of birth-death master equation with an application to a chiral chemical system Authors: Parthasarathy, P R Abstract: The transient distribution of number in the system for a finite birth-death master equation is derived by solving the system of linear equations of Laplace transforms and finding the inversions through the properties of tridiagonal matrices. This method is applied to obtain the steady state solution of the number of -enantiomers in a chemical system of chiral molecules. Page(s): 1021-1025

Optimal parametrization of structure for prediction of properties of alkanes^†

2017-05-01T10:04:49Z

Title: Optimal parametrization of structure for prediction of properties of alkanes^† Authors: Kuanar, M; Mishra, R K; Mishra, B K Abstract: A generalised statistical model has been developed using algorithmically derived independent variables based on chemical structure for quantitative prediction of various physical properties of some hydrocarbons. Out of the fourteen principal components generated from principal component analysis (PCA) of the 14 topological parameters, by the use of only four principal components, the physical properties boiling point, molar volume, molecular refraction, heat of vaporisation, critical temperature and surface tension have been predicted reasonably well. Page(s): 1026-1033

Isomorphous substitution of trivalent cations in ZSM-5-a theoretical study

2017-05-01T10:02:48Z

Title: Isomorphous substitution of trivalent cations in ZSM-5-a theoretical study Authors: Viswanathan, B; Jayashree, S Abstract: The preferred sites in ZSM-5 for substitution with trivalent cations B³⁺ , Fe³⁺ and Ga³⁺ among the 12 possible positions have been identified. The calculated values of proton affinity predict the order of Brönsted acidity for the substituted systems as B < Fe < Ga < AI. This trend is also in conformity with the charge on bridged hydrogen species. Page(s): 1034-1037

Ion conductance and association studies of KI and some reference electrolytes KBPh₄, Ph₄AsI and n-Bu₄NI in acetonitrile, N,N-dimethyl formamide and their isodielectric binary mixtures at 298.15K^†

2017-05-01T09:59:19Z

Title: Ion conductance and association studies of KI and some reference electrolytes KBPh₄, Ph₄AsI and n-Bu₄NI in acetonitrile, N,N-dimethyl formamide and their isodielectric binary mixtures at 298.15K^† Authors: Bhattacharya, Swapan Kumar; Ukil, Urmila; Kundu, Kiron Kumar Abstract: The equivalent conductances (Λ) of some potential electrolytes e.g. KI, KBPh₄, Ph₄AsI and n- Bu₄NI where Ph = phenyl and n-Bu= n-butyl, have been measured in acetonitrile (ACN), N,N-dimethylformamide (DMF) and their iso-dielectric binary mixtures at 298.15K. The equivalent conductance at infinite dilution (Λ_o) and ion-association constant (K_A) for each of the solvent-electrolyte pairs have been evaluated from the data by computation using extended Fuoss-Hsia equation for the associated electrolytes, using a least .squares program. Λ₀ values are then dissected into ionic contributions λ₀ (i) by using two propositions:(1) reference electrolyte assumption: λ₀(Ph₄As⁺)=λ₀(Ph₄B^-) = 1/2 Λ₀(Ph₄AsBPh₄) and (2) Krumgalz's assumption: ₀(n-Bu₄N⁺) η₀ = 0.213 for all the solvents. The results obtained from the two methods are found to be in good agreement with each other. In order to understand the change of the association constants with solvent composition the transfer free energies (G) of the ion-association complex are evaluated from the G values of the constituting ions as obtained from the literature. The overall ion-association processes are explained not only in terms of the stability of the constituting ions but also due to that of the association complex in the physico-chemical framework of the solvent-system concerned Page(s): 1038-1046

NOPR Collection:

On the transient solution of birth-death master equation with an application to a chiral chemical system

Optimal parametrization of structure for prediction of properties of alkanes†

Isomorphous substitution of trivalent cations in ZSM-5-a theoretical study

Ion conductance and association studies of KI and some reference electrolytes KBPh4, Ph4AsI and n-Bu4NI in acetonitrile, N,N-dimethyl formamide and their isodielectric binary mixtures at 298.15K†

Optimal parametrization of structure for prediction of properties of alkanes^†

Ion conductance and association studies of KI and some reference electrolytes KBPh₄, Ph₄AsI and n-Bu₄NI in acetonitrile, N,N-dimethyl formamide and their isodielectric binary mixtures at 298.15K^†