Research
Research
Research
Research
123+ open-access research outputs.
An analytical solution is obtained for the problem of the slow movement of a small drop of a fluid in another immiscible fluid in an infinitely large reservoir with the boundary condition of the norma…
We explore the pressure dependence of a set of properties of simple monohydric alcohols, namely of methanol, ethanol and 1-propanol, by using isobaric-isothermal molecular dynamics computer simulation…
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (…
Absolute cross sections for the formation of OH- from 2-propanol (CH3CH(OH)CH3) via dissociative electron attachment (DEA) are reported in the incident electron energy range of 3.5-13 eV. Four fragmen…
Alcohols and aldehydes represent two key classes of interstellar complex organic molecules (COMs). This work seeks to better understand their possible chemical connections, with a focus on such molecu…
Underground storage of hydrogen and ammonia in geological formations is essential for renewable energy integration, but salt precipitation during gas injection may threaten storage performance. While …
We reproduce the Debye process in the dielectric response of liquid 1-propanol by all-atom molecular dynamics simulations between 340 K and 200 K. The analysis of dipolar correlations reveals that the…
Binding energy (BE) is a critical parameter in astrochemical modeling, governing the retention of species on interstellar dust grains and their subsequent chemical evolution. However, conventional mod…
The fragmentation of 1-propanol resulting from dissociative electron attachment has been explored across an energy range of 3.5 to 16 eV. Four distinct ion species are identified: $\text{H}^{-}$, $\te…
Polytungstates are oxygen-linked assemblies of highly oxidized tungsten polyhedra, valued for their tunability and stability in diverse applications. Traditional synthesis methods (hydrothermal, solvo…
An analytical solution is obtained for the problem of the slow movement of a small drop of liquid in another immiscible liquid in an infinitely large reservoir with the boundary condition of partial s…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ …
In this work, we report an alcohol-induced surface charging route of colloidal QDs to achieve controllable electrophoretic deposition processing. By adding a fixed amounts of alcohols into a preformed…
The conversion of CO2 into high-value chemicals through a photoreduction reaction in water is a promising route to reduce the dependence on fossil fuels. Ag nanoparticles can drive this reaction via l…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer si…
Acetone (CH3COCH3) is one of the most abundant three-carbon oxygen-bearing complex organic molecules (O-COMs) that have been detected in space. Recently, acetone ice has been reported as (tentatively)…
This paper presents data for the physical aging of the three monoalcohols 2-ethyl-1-butanol, 5-methyl-2-hexanol, and 1-phenyl-1-propanol. Aging is studied by monitoring the dielectric loss at a fixed …
Graphene Oxide (GO) remains a perennial chemical enigma despite its utility in preparing graphene and its functionalization. Epoxides and tertiary alcohols are construed as primary functional groups, …
Self-rewetting fluids (SRFs), such as long-chain aqueous alcohols, are a special class of liquids with surface tension that is anomalously dependent quadratically on temperature, resulting in thermoca…
Self-rewetting fluids (SRFs) (e.g., aqueous solutions of long-chain alcohols) show anomalous nonlinear (quadratic) variations of surface tension with temperature involving a positive gradient, leading…
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