Highlights•Use of computational modeling in drug solubility prediction is presented.•
Computational theories related to solubility are discussed.•Applications of computational …

For ionic liquids (ILs), both the large number of possible cation+ anion combinations and
their ionic nature provide a unique challenge for understanding intermolecular interactions …

Rapid solvent selection is of great significance in chemistry. However, solubility prediction
remains a crucial challenge. This study aimed to develop machine learning models that can …

Deposition of asphaltene aggregates can easily depress the oil production, because it may
clog the wellbores, annulus, pipelines, and surface facilities. Moreover, asphaltene …

Effective CO 2-oil miscibility is a vital factor in optimizing oil production during CO 2 flooding
and enhancing CO 2 storage capacity. This research investigates the impact of various …

In this study, a series of heteroatoms including nitrogen, oxygen, and sulfur were added to
different positions of the model asphaltene structure to study the effect of the heteroatom …

ethyl-3-methylimidazolium diethyl phosphate ([EMIM][DEP]) was incorporated into copper
benzene-1, 3, 5-tricarboxylate, CuBTC. Consequences of molecular interactions on the CO …

Asphaltene is the heaviest and most polar component of the crude oil. Asphaltene
precipitation and deposition results in some adverse processes in both upstream and …

In cold region, crystalline wax can continuously precipitate from the asphalt binder distilled
from the crude oil after cooling, which seriously damages cracking resistance of the asphalt …

An automated computational framework (MoDoop) was developed to predict the biopolymer
solubilities in ionic liquids (ILs) on the basis of conductor-like screening model for real …