Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Solvation thermodynamics

The solvation thermodynamics have been interpreted in a classical study by Frank and Evans in terms of the iceberg model . This model states that the water molecules around an nonpolar solute show an increased quasi-solid structuring. This pattern would account for the strongly negative... [Pg.14]

Grossfield A, Ren PY, Ponder JW (2003) Ion solvation thermodynamics from simulation with a polarizable force field. J Am Chem Soc 125(50) 15671—15682... [Pg.249]

Ben-Naim, A. Marcus, Y., Solvation thermodynamics of nonionic solutes, J. Chem. Phys. 1984, 81, 2016-2027... [Pg.420]

Solvation Thermodynamics and the Treatment of Equilibrium and Nonequilibrium Solvation Effects by Models Based on Collective Solvent Coordinates... [Pg.63]

A. Ben-Naim and Y. J. Marcus, Solvation thermodynamics of non-ionic solutes, Chem. [Pg.193]

For molecules and molecular ions, such as the cations of 8-methyl-N5-deazapterin and 8-methyl-pterin, the charge distribution (which is represented in MD simulations by a set of discrete atomic charges) will be dependent on the chosen quantum chemical model. Differences in the charge distributions of these cations may influence both the relative binding and solvation thermodynamics. Consequently, we studied the relative solvation thermodynamics of similar DHFR-binding molecular ions.30 Atomic charges... [Pg.346]

Ben-Naim, A., 1987, Solvation Thermodynamics, Plenum Press, New York. [Pg.344]

Ben-Naim et al. (1989a) provided a theoretical framework for separating the solvation thermodynamics into their several components (1) hard-core interactions, which depend on the volume of the solute and the cost of making a cavity in the solvent and (2) interactions of the... [Pg.119]

Ben-Naim, A. and Y. Marcus (1984). Solvation Thermodynamics of Nonionic Solutes. J. Chem Phvs. 81 2016-2027. [Pg.121]

Stable Form Screening (slurries to identify stable polymorphs and solvates) Thermodynamics Targeted to find the most stable polymorph and stable solvates 10-20 solvents (neat or mixed) with variety in their properties and focus on those that provide high solubihty SolubUify, HBD/HBA propensity, polarity, dipole moment, dielectric constant... [Pg.79]

Grossfield A, Ren P, and Ponder JW. Ion Solvation Thermodynamics for Simulation with a Polarizable Force Field./Am Chem Soc 2003 125 15671-15682. [Pg.392]

See other pages where Solvation thermodynamics is mentioned: [Pg.213]    [Pg.308]    [Pg.220]    [Pg.361]    [Pg.392]    [Pg.470]    [Pg.511]    [Pg.80]    [Pg.107]    [Pg.317]    [Pg.230]    [Pg.257]    [Pg.188]    [Pg.189]    [Pg.209]    [Pg.210]    [Pg.512]    [Pg.59]    [Pg.30]    [Pg.220]    [Pg.361]    [Pg.94]    [Pg.229]    [Pg.46]   
See also in sourсe #XX -- [ Pg.297 ]

See also in sourсe #XX -- [ Pg.10 ]

See also in sourсe #XX -- [ Pg.35 ]

See also in sourсe #XX -- [ Pg.4 , Pg.2567 , Pg.2568 ]



SEARCH



Benzene solvation thermodynamics

Cyclohexane solvation thermodynamics

Extracting the thermodynamic quantities of solvation from experimental data

Further relationships between solvation thermodynamics and thermodynamic data

General relations between solvation thermodynamics and the structure of water

Ion solvation thermodynamics

Other thermodynamic quantities of solvation

Solvation Thermodynamics of Completely Dissociable Solutes

Solvation standard thermodynamic functions

Solvation thermodynamic properties

Statistical Mechanical Expressions for the Solvation Thermodynamic Quantities

Thermodynamic Quantities of Solvation from Experimental Data

Thermodynamics of Electron Trapping and Solvation in the Quasi-ballistic Model

Thermodynamics of solvation

Thermodynamics solvation energy

Why do we need solvation thermodynamics

© 2024 chempedia.info