Application of the TraPPE Force Field for Predicting the Hildebrand Solubility Parameters of Organic Solvents and Monomer Units

2007 ◽  
Vol 4 (1) ◽  
pp. 136-144 ◽  
Author(s):  
Neeraj Rai ◽  
Alexander J. Wagner ◽  
Richard B. Ross ◽  
J. Ilja Siepmann
Keyword(s):  
Force Field ◽  
Organic Solvents ◽  
Solubility Parameters

In the stability of paints and varnishes for protective and decorative wood finish

2016 ◽  
Author(s):  
Ю.И. Цой
Keyword(s):  
Organic Solvents ◽  
Evaluation Criteria ◽  
Ternary Systems ◽  
Solubility Parameters ◽  
Formaldehyde Resin ◽  
Film Forming ◽  
The Difference ◽  
Molecular Forces ◽  
The Stability ◽  
Thermodynamic Interaction

Задача получения однородного состава ЛКМ сводится к правильному выбору пленкообразователей и соответствующих растворителей и, в случае необходимости, разбавителей и добавок. На основе положений теории растворимости была проведена оценка совместимости компонентов и стабильности таких систем. Критериями оценки были приняты параметры растворимости и термодинамического взаимодействия. Исследовали совместимость алкидных лаков с аминоформальдегидными смолами в бутаноле, и результаты этих исследований представлены в треугольной фазовой диаграмме. Для оценки совместимости смол по результатам расчета параметров термодинамического взаимодействия были построены спинодали для тройных систем. Как показывает анализ результатов проведенных исследований, даже при большой разности ?? = |?12 – ?13| = 0,2 наблюдается небольшая область несовместимости. С уменьшением разности ?? область несовместимости сужается. При ?23 > ?с область несовместимости расширяется как для ? = 0,2, так и для ?? = 0,1 и ?? = 0. Таким образом, для таких систем на совместимость компонентов, в первую очередь, влияет их взаимодействие между собой – чем оно больше, тем лучше они совместимы. Проведенные исследования показали, что парциальные параметры растворимости, учитывающие природу когезионных сил, более объективно характеризуют растворимость пленкообразующих смол в органических растворителях, чем их общий параметр растворимости. Растворимость пленкообразующих алкидных и этерифицированных аминоформальдегидных смол в органических растворителях обусловлена термодинамическим взаимодействием молекулярных сил различной природы. Стабильность смеси алкидной и этерифицированной аминоформальдегидной смолы в бутаноле обусловлена в большей степени термодинамическим взаимодействием молекулярных сил; при этом степень бутанолизации меламиноформальдегидной смолы оказывает наибольшее влияние на стабильность cистемы. Проведенные исследования по стабильности лакокрасочных смесей из различных пленкообразующих смол на основе рассмотренных критериев оценки могут быть использованы для совершенствования технологии защитно-декоративной отделки древесины. The problem of obtaining a homogeneous composition of the coatings is reduced to the proper selection of film-forming agents, and diluent and, if appropriate, diluents and additives. On the basis of the theory of solubility, we have carried out the assessment of the compatibility of the components and stability of such systems. The evaluation criteria were adopted the parameters of the solubility and thermodynamic interaction. Researched the compatibility with alkyd varnishes aminoformaldehyde resin in butanol, and the results of these studies are presented in the triangular phase diagram. To evaluate the compatibility of the resins according to the results of calculation of thermodynamic parameters of interaction were built spinodal for ternary systems. As the analysis of the results of the studies, even when the difference ??|?12 – ?13| = 0,2 there is a small area of incompatibility. With the decrease of the difference ? ? region incompatibility narrows. When ?23> ?с region incompatibility extends to ?? = 0,2, and for ?? = 0.1 and ?? = 0. Thus, for such systems, compatibility of components, primarily, affects their interaction with each other – the further away it is, the better they are compatible. Studies have shown that the partial solubility parameters, which take into account the nature of cohesive forces, more objectively characterize the solubility of film-forming resins in organic solvents than their total solubility parameter. The solubility and film-forming aminoformaldehyde esterified alkyd resins in organic solvents due to thermodynamic interaction of molecular forces of different nature. Тhe stability of the mixture and aminoformaldehyde esterified alkyd resin in butanol is generated largely by thermodynamic forces of molecular interaction; the degree of butanolate melamine-formaldehyde resin has the greatest effect on the stability of the system. Conducted research on the stability of the paint mixtures of various film-forming resins on the basis of the evaluation criteria can be used to improve the technology of protective and decorative wood finish.

scholarly journals Thermodynamic, Computational Solubility Parameters in Organic Solvents and In Silico GastroPlus Based Prediction of Ketoconazole

ACS Omega ◽  
2021 ◽  
Vol 6 (7) ◽  
pp. 5033-5045
Author(s):  
Sultan Alshehri ◽  
Afzal Hussain ◽  
Mohd Neyaz Ahsan ◽  
Raisuddin Ali ◽  
Mohd Usman Mohd Siddique
Keyword(s):  
Organic Solvents ◽  
In Silico ◽  
Solubility Parameters

scholarly journals Solubility parameters analysis of Eucalyptus urograndis kraft lignin

BioResources ◽  
2020 ◽  
Vol 15 (4) ◽  
pp. 8577-8600
Author(s):  
William C. O. Ribeiro ◽  
Vinícius Lobosco ◽  
Patrícia F. M. Martinez
Keyword(s):  
Organic Solvents ◽  
Kraft Lignin ◽  
Added Value ◽  
Solubility Parameters ◽  
Direct Production ◽  
Solvent Fractionation ◽  
Statistical Relevance ◽  
Wide Range ◽  
Effective Development ◽  
Eucalyptus Urograndis

Lignin has gained momentum as a renewable material because it is the largest natural source that can provide aromatic compounds in a wide range of applications. However, its heterogeneity in terms of high polydispersity molar mass distribution and variety of functional groups has limited the direct production of added-value lignin-derivatives. Among the alternatives to obtain more homogeneous lignin cuts is solvent fractionation. However, it is not well understood how different solvents influence lignin partition, and thus it is difficult to establish a rational solvent order to perform it. Thus, the purpose of this work was to understand Eucalyptus urograndis kraft lignin partition in organic solvents through the application of three solubility parameter theories: Hildebrand, Hansen (HSP), and Functional (FSP). Through the theories studied, FSP provided the best representation of lignin partition in organic solvents. In addition, the influence of solvents’ solubility parameters on lignin solubility was investigated by multiregression analyses, which revealed that only the polar solvent parameter showed statistical relevance to describe lignin solubility. The results of this work may contribute to the effective development of technical lignins’ fractionation, allowing the production of higher-value lignin derivatives, increasing the profitability of biorefineries, and establishing a sustainable bio-based economy.

Solubility of Oxygen in Organic Solvents and Calculation of the Hansen Solubility Parameters of Oxygen

2014 ◽  
Vol 53 (49) ◽  
pp. 19331-19337 ◽  
Author(s):  
Takashi Sato ◽  
Yuzo Hamada ◽  
Masaru Sumikawa ◽  
Sadao Araki ◽  
Hideki Yamamoto
Keyword(s):  
Organic Solvents ◽  
Solubility Parameters ◽  
Hansen Solubility Parameters ◽  
Solubility Of Oxygen ◽  
Hansen Solubility

scholarly journals Solvent Effects on Gelation Behavior of the Organogelator Based on L-Phenylalanine Dihydrazide Derivatives

Materials ◽  
2019 ◽  
Vol 12 (12) ◽  
pp. 1890 ◽  
Author(s):  
Yang Yu ◽  
Ning Chu ◽  
Qiaode Pan ◽  
Miaomiao Zhou ◽  
Sheng Qiao ◽  
...  
Keyword(s):  
Organic Solvents ◽  
Self Assembly ◽  
Solubility Parameters ◽  
Ordered Structure ◽  
Hansen Solubility Parameters ◽  
Nmr Studies ◽  
Low Concentrations ◽  
Gelation Behavior ◽  
Hoff Equation ◽  
Hansen Solubility

A series of organogelators based on L-phenylalanine has been synthesized and their gelation properties in various organic solvents were investigated. The results showed that these organogelators were capable of forming stable thermal and reversible organogels in various organic solvents at low concentrations, and the critical gel concentration (CGC) of certain solvents was less than 1.0 wt%. Afterward, the corresponding enthalpies (ΔHg) were extracted by using the van ’t Hoff equation, as the gel–sol temperature (TGS) was the function of the gelator concentration. The study of gelling behaviors suggested that L-phenylalanine dihydrazide derivatives were excellent gelators in solvents, especially BOC–Phe–OdHz (compound 4). The effects of the solvent on the self-assembly of gelators were analyzed by the Kamlet–Taft model, and the gelation ability of compound 4 in a certain organic solvent was described by Hansen solubility parameters and a Teas plot. Morphological investigation proved that the L-phenylalanine dihydrazide derivatives could assemble themselves into an ordered structure such as a fiber or sheet. Fourier-transform infrared spectroscopy (FTIR) and hydrogen nuclear magnetic resonance (1H NMR) studies indicated that hydrogen bonding, π–π stacking, and van der Waals forces played important roles in the formation of a gel.

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