Search results for "THERMODYNAMICS"

I.R. Experimental studies of dynamical aspects of water structure: Effects of HD substitution and of small solutes

1980

Abstract Results on i.r. absorption spectra of H2O, D2O and electrolytic solutions and their thermal modifications are presented. From the data, some parameters can be obtained which are suitable for a description of dynamical aspects of water structure. Solute induced changes of these parameters provide a quantitative, although phenomenologic description of the water-solute interaction.

On the solution growth of single crystals of solid solutions

1986

Abstract Homogeneous solid solution crystals are needed for studying the behaviour of systems with a glass state or incommensurate phases. A simple solution growth procedure is described. It is based on a temperature difference growth method with thermally enforced convection and the use of equilibrated solid and liquid solutions. First results of its application to the [(CH3)4N]2ZnCl 4−xBrx and the Rb1−x(NH4)xH2PO4 systems are presented.

A numerical study of thermal conditions in the THM growth of HgTe

2002

A numerical simulation of the travelling heater method (THM) process in the growth of HgTe is carried out. The whole system (furnace, ampoule and charge) is taken into account in the frame of a quasi-steady-state model. The mass conservation condition for the solute in the liquid zone permits the determination of the rate of advance of the crystallisation isotherm as a function of the heater position. We claim to study the evolution of different magnitudes along the growth process, searching for the physical reasons which could be at the origin of defects in the form of thin layers observed in some growing experiences. To solve the governing equations of fluid flow, heat transfer and mass t…

Kinetic and thermodynamic stability of the group 13 trihydrides.

2009

The kinetic and thermodynamic stabilities of the group 13 hydrides EH(3) (E = B, Al, Ga, In, Tl, E113) are investigated by relativistic density functional and wave function based theories. The unimolecular decomposition of EH(3) --EH + H(2) becomes energetically more favorable going down the Group 13 elements, with the H(2)-abstraction of InH(3), TlH(3), and (E113)H(3) (E113: element with nuclear charge 113) being exothermic. In accordance with the Hammond-Leffler postulate, the activation barrier for the dissociation process decreases accordingly going down the group 13 elements in the periodic table shifting to an early transition state, with activation energies ranging from 88.4 kcal/mol…

Front Cover: Constitution and Conductivity of Metalloporphyrin Tapes (Eur. J. Inorg. Chem. 20/2020)

2020

Analyzing the uniqueness of the rate constants calculated from complex kinetic systems: A study of the hydrolysis of ciclohexanecarbonitriles

1999

Binary Interaction Parameters, Ternary Systems: Realistic Modeling of Liquid/Liquid Phase Separation

2009

Microphase separation in ternary ABC block copolymers: Ordering control in molten diblock AB copolymers by attaching a short strongly interacting C b…

1997

Some specific features of the microphase separation in molten ternary ABC triblock copolymers (in particular, modifications of the molten AB diblock copolymers by attaching a short third block C strongly incompatible with both A and B blocks) are studied rigorously within the framework of the weak segragation approach. It is shown that via such a modification one can control both the stability as to the microphase separation transition (i.e., the corresponding spinodal temparatures) and the smoothness of such a transition. Two modes of such modifications for every composition are studied in detail:  (i) those resulting in the minimal spinodal temperatures and (ii) those that result in the s…

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

2009

We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K M1; and 1 alkali, alkaline earth or 3d / 4d transition metal atom M2 plus two to five BH4  groups, i.e., M1M2BH42‐5, using a number of model structures with trigonal, tetrahedral, octahedral, and free coordination of the metal borohydride complexes. Of the over 700 investigated structures, about 20 were predicted to form potentially stable alloys with promising decomposition energies. The M1Al/ Mn/ FeBH44, Li/ NaZnBH43, and Na/ KNi/ CoBH43 alloys are …

MMGBSA As a Tool To Understand the Binding Affinities of Filamin–Peptide Interactions

2013

Filamins (FLN) are large dimeric proteins that cross-link actin and work as important scaffolds in human cells. FLNs consist of an N-terminal actin-binding domain followed by 24 immunoglobulin-like domains (FLN1-24). FLN domains are divided into four subgroups based on their amino acid sequences. One of these subgroups, including domains 4, 9, 12, 17, 19, 21, and 23, shares a similar ligand-binding site between the β strands C and D. Several proteins, such as integrins β2 and β7, glycoprotein Ibα (GPIbα), and migfilin, have been shown to bind to this site. Here, we computationally estimated the binding free energies of filamin A (FLNa) subunits with bound peptides using the molecular mechan…