Understanding alcohol aggregates and the water hydrogen bond network towards miscibility in alcohol solutions: graph theoretical analysis

S Choi, S Parameswaran, JH Choi - Physical Chemistry Chemical …, 2020 - pubs.rsc.org
Under ambient conditions, methanol and ethanol are miscible in water at all concentrations,
while n-butanol is partially miscible. This is the first study to quantitatively examine the …

Properties of hydrogen-bonded networks in ethanol–water liquid mixtures as a function of temperature: Diffraction experiments and computer simulations

S Pothoczki, I Pethes, L Pusztai… - The Journal of …, 2021 - ACS Publications
New X-ray and neutron diffraction experiments have been performed on ethanol–water
mixtures as a function of decreasing temperature, so that such diffraction data are now …

Temperature effects on alcohol aggregation phenomena and phase behavior in n-butanol aqueous solution

S Parameswaran, S Choi, JH Choi - Journal of Molecular Liquids, 2022 - Elsevier
Liquid-liquid phase separation is an important phenomenon that prevails from simple to
complex molecular systems where temperature plays a crucial role in the fundamental …

Spatial inhomogeneity and molecular aggregation behavior in aqueous binary liquid mixtures

J Seo, S Choi, R Singh, JH Choi - Journal of Molecular Liquids, 2023 - Elsevier
The component molecules in aqueous mixtures tend to aggregate with increasing
concentration, and it has been conclusively reported that their spatial distribution is no …

Pressure dependence of molecular aggregation and phase behavior in methane-water mixtures

S Choi, J Seo, R Singh, JH Choi - Journal of Molecular Liquids, 2023 - Elsevier
Methane in liquid water under ambient conditions is rarely soluble but its solubility increases
seriously at extremely high pressures above 2 GPa. Here, we investigate the methane …

Unraveling the Interplay of Temperature with Molecular Aggregation and Miscibility in TEA-Water Mixtures

R Singh, J Seo, J Ryu, JH Choi - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
In the phase diagram of binary liquid mixtures, the miscibility gap is found with the
concomitant liquid-liquid phase separation, wherein temperature is a key parameter to …

Molecular aggregation in liquid water: Laplace spectra and spectral clustering of H-bonded network

I Bakó, D Csókás, S Pothoczki - Journal of Molecular Liquids, 2021 - Elsevier
Molecular dynamics simulations of pure ambient liquid water were performed. Hydrogen
bond network properties were determined by calculation of eigenvectors and eigenvalues of …

Accelerated discovery of new molecules for excitonic solar cells via machine learning and virtual screening

Y Wen, H Ma - 2021 - books.rsc.org
Using trial-and-error method based on chemical intuition and personal experience to
achieve innovations in material science may be tedious and inefficient/unreliable in …

Proton transport and the topology of hydrogen bond networks: The case of phosphoric acid and water systems

A Mikalčiūtė, L Vilčiauskas - 2021 - books.rsc.org
Long-range proton transport is a process by which protonic charge carriers move over
distances larger than molecular dimensions under the gradient of an electrochemical …