Investigation on the structural effect of lignin during the hydrogenolysis process

R Shu, J Long, Y Xu, L Ma, Q Zhang, T Wang… - Bioresource …, 2016 - Elsevier
Abstract Structure has a significant effect on the lignin degradation, so the investigation of
structural effect on the lignin depolymerization is important and imperative. In this study …

2D-Monolayer formation of 3-monoacyl-sn-glycerols at the air/water interface. A comprehensive quantum chemical approach

ES Kartashynska, D Vollhardt - Colloids and Surfaces A: Physicochemical …, 2023 - Elsevier
Thermodynamic and structural aspects of the monolayer film formation of 3-monoacyl-sn-
glycerol homologous series with the alkyl chain length n= 7–18 at the air/water interface are …

The Effect of Acyl Chain Position on the 2D Monolayer Formation of Monoacyl-sn-Glycerol at the Air/Water Interface: Quantum Chemical Modeling

ES Kartashynska - Condensed Matter, 2023 - mdpi.com
This paper deals with the results of quantum chemical modeling of the monoacyl-sn-glycerol
2D cluster formation at the air/water interface using a semi-empirical PM3 method. The …

Hydrogenolysis process for lignosulfonate depolymerization using synergistic catalysts of noble metal and metal chloride

R Shu, Y Xu, L Ma, Q Zhang, T Wang, P Chen, Q Wu - RSC advances, 2016 - pubs.rsc.org
A novel hydrogenolysis process for lignosulfonate depolymerization was proposed using a
noble metal catalyst cooperated with metal chloride in methanol. Hydrogenolysis …

On hexagonal orientation of fatty alcohols in monolayers at the air/water interface: quantum-chemical approach

ES Fomina, YB Vysotsky, EA Belyaeva… - The Journal of …, 2014 - ACS Publications
In the framework of the quantum chemical PM3 method, the monolayers of the aliphatic
alcohols C n H2 n+ 1OH (n= 6–16) of the hexagonal monolayer structure at the air/water …

[BOOK][B] Computational methods for complex liquid-fluid interfaces

MT Rahni, M Karbaschi, R Miller - 2015 - books.google.com
This book highlights key computational challenges involved in the two-way coupling of
complex liquid-fluid interfaces. Including pivotal applications as examples, the text defines …

The quantum-chemical approach to calculations of thermodynamic and structural parameters of formation of fatty acid monolayers with hexagonal packing at the air …

YB Vysotsky, EA Belyaeva, ES Fomina… - Physical Chemistry …, 2014 - pubs.rsc.org
The structural parameters of fatty acid (with formula CnH2n+ 1COOH, n= 7–16) monolayers
at the air/water interface were modeled within quantum-chemical semiempirical program …

Quantum chemical analysis of the thermodynamics of 2D cluster formation of 2-hydroxycarboxylic acids at the air/water interface

ES Fomina, YB Vysotsky, D Vollhardt, VB Fainerman… - Soft Matter, 2013 - pubs.rsc.org
In the framework of the quantum chemical semiempirical PM3 method, the thermodynamic
and structural parameters of formation and clusterization were calculated for 2 …

Theoretical Description of Mixed Film Formation at the Air/Water Interface: Carboxylic Acids–Alcohols

ES Kartashynska, YB Vysotsky, D Vollhardt… - ACS …, 2018 - ACS Publications
The thermodynamic parameters of formation and clusterization of aliphatic alcohols C n H2
n+ 1OH and carboxylic acids C n H2 n+ 1COOH (n= 6–16) are calculated using the quantum …

Nanotribology of Aqueous Solutions of Monobasic Carboxylic Acids in a Copper Alloy‒Steel Tribological Assembly

VE Burlakova, AA Milov, EG Drogan… - Journal of Surface …, 2018 - Springer
The tribological properties of the “copper alloy–carboxylic acid‒steel” system are studied. It
is found that the wear-free mode accompanied by an increase in the pH of lubricant …