To gel or not to gel: A prior prediction of gelation in solvent mixtures

Computational Tools to Rationalize and Predict the Self-Assembly Behavior of Supramolecular Gels

“…Evidently, one can expect that the properties of the supramolecular gel are highly dependent on the solvent. As a consequence, many groups have analyzed possible correlations between gel propensity or properties of the gel phase and intrinsic parameters of the solvent, such as the solvent dielectric constant, polarity parameter E T (30), the Kamlet–Taft solvent parameters or the Hildebrand solubility parameter [ 121 , 122 , 123 , 124 , 125 , 126 , 127 ]. Over the years, the Hanssen solubility parameters (HSPs) have proven to be highly useful when investigating complex solvation effects or predicting gelable solvents [ 128 , 129 , 130 , 131 ].…”

Supramolecular self-assembly and physical-gel formation in disc-like liquid crystals: a scalable predictive model for gelation and an application in photovoltaics

“…In an analogous approach, we extended the HSP solubility approach to gelation, similar to previous studies, 5 where organogel formation was predicted in pure as well as solvent mixtures. 32 The same soware script that was previously utilised for the computation of (2d s d , d s p d s h ) for solvation, is now used for calculating 'pseudo' HSP parameters for gelation (2d g d , d g p d g h ).…”

Stronger Intermolecular Forces or Closer Molecular Spacing? Key Impact Factor Research of Gelator Self-Assembly Mechanism

“…However, the self-assembly processes of LMWGs are complicated because of varied influence factors, such as concentration, solvents, − pH, chirality, − and so forth. Among above influence factors, some studies have been carried out to investigate the influences of molecular structure on the self-assembly process. − For example, Yasutomo Yamamoto replaced the terminal methyl groups of didodecanoyl ethylenediamine organogelator with carboxy groups and effectively enhanced the molecular self-assembly ability through intermolecular hydrogen bonding.…”

“…8,9 On the basis of their application prospects, many research studies focused on broadening its applications and enhancing the properties of gels, such as mechanical strength 10 and stiffness. 11 However, the self-assembly processes of LMWGs are complicated because of varied influence factors, such as concentration, 12 solvents, 13−15 pH, 16 chirality, 17−19 and so forth. Among above influence factors, some studies have been carried out to investigate the influences of molecular structure on the self-assembly process.…”