Solvation and chemical engineering thermodynamics

Lin, Shiang‐Tai; Hsieh, Chang-Tai; Lee, Ming‐Tsung

doi:10.1016/j.jcice.2007.08.002

Cited by 30 publications

(48 citation statements)

References 30 publications

(26 reference statements)

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“…This timescale, which lies in the range 3 − 600 ms for the experimental data discussed here, is to be compared to the characteristic adsorption time of surfactants at the liquid/air interface, denoted τ ads . For the non-ionic surfactant C 12 E 6 , the adsorption is purely diffusion-limited 42 and τ ads is found experimentally 43 to be of the order of 100 s for a bulk concentration c = 10 cmc. We thus have τ ≪ τ ads for C 12 E 6 for the whole range of capillary numbers probed, hence a negligible contribution of adsorption to the surface concentration of surfactants Γ.…”

Section: Assumption Of Water-insoluble Surfactantsmentioning

confidence: 90%

Surfactant-induced rigidity of interfaces: a unified approach to free and dip-coated films

et al. 2015

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The behavior of thin liquid films is known to be strongly affected by the presence of surfactants at the interfaces. The detailed mechanism by which the latter enhance film stability is still a matter of debate, in particular concerning the influence of surface elastic effects on the hydrodynamic boundary condition at the liquid/air interfaces. In the present work, "twin" hydrodynamic models neglecting surfactant transport to the interfaces are proposed to describe the coating of films onto a solid plate (LandauLevich-Derjaguin configuration) as well as soap film pulling (Frankel configuration). Experimental data on the entrained film thickness in both configurations can be fitted very well using a single value of the surface elasticity, which is in good agreement with independent measurements by mean of surface expansion experiments in a Langmuir through. The analysis shows how and when the soap films or dip coating experiments may be used to precisely and sensitively measure the surface elasticity of surfactant solutions.

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Section: Assumption Of Water-insoluble Surfactantsmentioning

confidence: 90%

Surfactant-induced rigidity of interfaces: a unified approach to free and dip-coated films

et al. 2015

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“…As examples, acid–base equilibrium depends on the solvent and it is possible to modulate the acidity by changing the solvent . Solvent effects in chemical reactions are critical to reach high product yield and even phase equilibria can be formulated via solvation thermodynamic concepts . The importance of solvation in chemical reactions is known since the 19th century and has long attracted the attention of theoretical chemists .…”

Section: Introductionmentioning

confidence: 99%

Hybrid discrete‐continuum solvation methods

Pliego

Riveros

2019

WIREs Comput Mol Sci

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Hybrid discrete‐continuum approaches for solvation have been widely applied for diverse problems in chemistry suck as pKa calculation in aqueous and nonaqueous solvents, activation free energy barriers for ionic processes in solution, and surface reactions. A special version of this approach, the cluster‐continuum quasichemical model, has also been used for establishing a single‐ion solvation free energy scale in different solvents compatible with the tetraphenylarsonium tetraphenylborate assumption. The use of discrete‐continuum solvation methods can lead to meaningful improvement with respect to pure continuum solvation models for modeling diverse chemical process in solution. In the case of pKa calculations, there are cases where the root mean squared error is as large as 7 pKa units with pure continuum solvation model and becomes around 1 pKa unit with the hybrid approach. For complex reactions in solution, errors as large as 10 kcal/mol for activation free energies with the pure continuum approach can be substantially reduced with the inclusion of explicit solvent molecules. A discussion of the theory of hybrid discrete‐continuum methods is also presented and further development is expected in the coming years. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Software > Quantum Chemistry Molecular and Statistical Mechanics > Free Energy Methods

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“…Appendix A: Solvation Free Energy from an EOS Lin et al 30 have shown that the solvation free energy is related to the configuration Helmholtz free energy A CONF as…”

Section: Resultsmentioning

confidence: 99%

Determination of cubic equation of state parameters for pure fluids from first principle solvation calculations

Hsieh

Lin

2008

AIChE Journal

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in Wiley InterScience (www.interscience.wiley.com).A new method for estimation of parameters in cubic equations of state from ab initio solvation calculations is presented. In this method, the temperature-dependent interaction parameter a(T) is determined from the attractive component of solvation free energy, whereas the volume parameter b is assumed to be that of solvation cavity. This method requires only element-specific parameters, i.e., atomic radius and dispersion coefficient, and nine universal parameters for electrostatic and hydrogen-bonding interactions. The equations of state (EOS) parameters so determined allow the description of the complete fluid phase diagram, including the critical point. We have examined this method using the Peng-Robinson EOS for 392 compounds and achieved an accuracy of 43% in vapor pressure, 17% in liquid density, 5.4% in critical temperature, 11% in critical pressure, and 4% in critical volume. This method is, in principle, applicable to any chemical species and is especially useful for those whose experimental data are not available.

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Solvation and chemical engineering thermodynamics

Cited by 30 publications

References 30 publications

Surfactant-induced rigidity of interfaces: a unified approach to free and dip-coated films

Surfactant-induced rigidity of interfaces: a unified approach to free and dip-coated films

Hybrid discrete‐continuum solvation methods

Determination of cubic equation of state parameters for pure fluids from first principle solvation calculations

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