Article
Polymer Science
An-Tsung Kuo, Shingo Urata, Kazuhiro Nakabayashi, Hiroyuki Watabe, Satoru Honmura
Summary: The study found that PFSA ionomers in water-ethanol mixtures form cylindrical-like particles or random coil conformations, depending on the ethanol concentration. The formation of cylindrical structures at low ethanol concentrations is attributed to strong electrostatic interactions among charged groups, while higher ethanol concentrations result in greater polymer/solvent interfacial attraction and conformational entropy.
Article
Thermodynamics
Alberto Schiraldi, Alberto Paoli
Summary: This study provides simple evidence of a peculiar microwave susceptibility of a water-ethanol mixture with the decamer (EtOH)9•H2O, which suggests a change in the hydrogen bond network and/or intermolecular hydrophobic hydration.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Chemistry, Physical
Xiaobo Cai, Chaohui Yang, Li Chen, Rongrong Li, Cunbin Du
Summary: This research investigates the cosolvent effect of nirmatrelvir in ethanol + water mixtures. The study finds that the solubility of nirmatrelvir is higher in ethanol-rich regions and lower in water-rich regions. Through molecular dynamics calculations, it is observed that the dissolution behavior aligns with the calculated solvation free energy. The study also analyzes the solvent effect and performs correlation fitting and thermodynamic analysis.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Applied
Wanqing Jia, Konstantina Kyriakopoulou, Bente Roelofs, Mbalo Ndiaye, Jean-Paul Vincken, Julia K. Keppler, Atze Jan van Der Goot
Summary: Selective removal of phenolic compounds (PCs) from de-oiled sunflower kernel is crucial for food applications, but it often results in protein loss. Preventing protein loss should be the key objective, which can be achieved using solvents with high ethanol content. Optimization of the process with additional washing steps can lead to a high PC yield with minimal protein loss.
Article
Engineering, Environmental
Joseph Calverley, William B. Zimmerman, David J. Leak, H. C. Hemaka Bandulasena
Summary: The study demonstrates the potential of hot microbubble stripping to continuously remove ethanol from dilute mixtures and maintain ethanol concentration below inhibitory levels, facilitating energy-efficient bioethanol production.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Tugce Deniz Karaca, Alev Dogan
Summary: The protonation constants were studied in water and ethanol-water mixtures for some aliphatic alanine dipeptides. The effects of different amino acids on the acidity of the dipeptides were investigated. The changes in solvent composition influenced the constants, which were discussed in terms of solvent and structural properties.
Article
Chemistry, Physical
Tsuyoshi Yamaguchi
Summary: The volume viscosity of ethanol-water mixtures was calculated and compared with acoustic experiments. The study found that the volume viscosity exhibited a strong maximum at an ethanol mole fraction of 0.27, which agrees with experimental results. The simulations also reproduced the relaxation observed in ultrasonic spectroscopy within the 100 ps regime.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Wei-Hao Hsu, Tzu-Chieh Yen, Chien-Chun Chen, Chih-Wen Yang, Chung-Kai Fang, Ing-Shouh Hwang
Summary: This study examines ethanol-water mixtures using various techniques and discovers the presence of mesoscopic crystalline structures, which helps to explain some puzzles regarding water-alcohol mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
M. Martinez-Jimenez, A. L. Benavides
Summary: The liquidus temperature curve that characterizes the boundary between the liquid methanol/water mixture and its coexistence with ice Ih is determined using the direct-coexistence method. The study compares the simulation results with experimental data and finds that the combination of models used reproduces the liquidus curve and freezing point depression reasonably well.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Gabriela Guevara-Carrion, Robin Fingerhut, Jadran Vrabec
Summary: The Fick diffusion coefficient matrix of a highly associating quaternary mixture and its subsystems was analyzed using molecular dynamics simulation techniques. The study confirmed the predictive capability of the force fields employed and analyzed the effects of finite size on the simulation of diffusion coefficients. Additionally, the dependence of the diffusion coefficient matrix on the velocity reference frame and component order was investigated.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Physical
Takumi Ono, Yuta Ito, Masaki Ota, Yoshihiro Takebayashi, Takeshi Furuya, Hiroshi Inomata
Summary: Our recent experimental study found different solution structures of ethylene glycol-water mixture and ethanol-water mixture under different temperature and pressure conditions. Molecular dynamics simulation showed that the hydrogen bonding network among water molecules in ethylene glycol-water mixture disappears at high temperatures.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Review
Chemistry, Multidisciplinary
Hans Agren, Olle Bjorneholm, Gunnar Ohrwall, Vincenzo Carravetta, Arnaldo Naves de Brito
Summary: We unraveled the microscopic properties of ethanol-water solutions at different concentrations through experimental and theoretical simulations. At low concentrations, ethanol molecules form a film at the surface, while complex intermolecular interactions occur in the bulk.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Engineering, Chemical
Yu-Hsuan Chiao, Zhaohuan Mai, Wei-Song Hung, Hideto Matsuyama
Summary: To meet the demand for ethanol, researchers are encouraged to develop sustainable membrane processes for solvent recovery. In this study, two simple approaches were explored to improve traditional reverse osmosis membranes for water-ethanol separation. The modified membrane achieved highly efficient recovery of ethanol and opens an opportunity for further development of a more efficient solvent purification process.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Chemistry, Physical
Rajesh Ghosh, Chinmay Parida, Snehasis Chowdhuri
Summary: The hydrogen bonding structure and dynamics of binary ethanol-trifluoroethanol mixtures and ternary aqueous-ethanol-trifluoroethanol solutions were investigated through molecular dynamics simulations. Water presence led to a decrease in hydrogen bonds between ethanol and trifluoroethanol due to the formation of new alcohol-water hydrogen bonds. In the ternary solutions, the tetrahedral order of water increased when moving from water-ethanol to water-trifluoroethanol. The species in both binary and ternary mixtures showed slower dynamics, with stronger aggregation and faster decay observed in water with increasing trifluoroethanol concentrations.
Article
Chemistry, Physical
Monika Kumari, Pratibha Kumari, Hemant K. Kashyap
Summary: The use of conventional solvents in biotransformation processes has raised concerns about environmental impact and challenges. Deep eutectic solvents (DESs) have emerged as promising alternatives with improved biocompatibility and potential applications in protein engineering and crystallization. This study investigates the impact of reline DES in its pure and hydrated forms on the structural stability and conformation of bovine serum albumin (BSA) protein using molecular dynamics simulations. The results reveal that reline induces structural perturbations and disrupts the secondary structure of BSA in a concentration-dependent manner. Despite the expansion, BSA structure in pure reline remains close to the native structure and can partially recover after re-equilibration.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Condensed Matter
Martina Pozar, Ivo Jukic, Bernarda Lovrincevic
JOURNAL OF PHYSICS-CONDENSED MATTER
(2020)
Article
Chemistry, Physical
Tomislav Primorac, Martina Pozar, Franjo Sokolic, Larisa Zoranic
Summary: Kirkwood-Buff integrals (KBIs) serve as a powerful tool linking atomic scale structuring accessed by simulations with thermodynamics, bridging the gap between microscopic and macroscopic quantities. This study presents simulation research on the concentration dependence of KBIs for various binary ethanol mixtures, demonstrating that the best approach to KBI calculation varies depending on the structural complexity of the simulated system.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Thermodynamics
Ivan Koljanin, Martina Pozar, Bernarda Lovrincevic
Summary: Small linear alkanes and their cyclic counterparts have been investigated through molecular dynamics simulations to assess their thermodynamic, structural, and dynamic behavior. The study provides insight into the overall behavior of these alkanes, highlighting the nuances imposed by differences in molecular shape.
FLUID PHASE EQUILIBRIA
(2021)
Article
Engineering, Biomedical
Tomislav Roncevic, Marco Gerdol, Mario Mardirossian, Matko Males, Svjetlana Cvjetan, Monica Benincasa, Ana Maravic, Goran Gajski, Lucija Krce, Ivica Aviani, Jerko Hrabar, Zeljka Trumbic, Maik Derks, Alberto Pallavicini, Markus Weingarth, Larisa Zoranic, Alessandro Tossi, Ivona Mladineo
Summary: This study reveals the important role of antimicrobial peptides in the survival of the marine parasite Anisakis and elucidates their mechanism of action against bacterial infections. These peptides exhibit potent bactericidal activity against Gram-negative bacteria, including multi-drug resistant strains, making them promising candidates for further drug development.
ACTA BIOMATERIALIA
(2022)
Article
Chemistry, Physical
Aurelien Perera, Martina Pozar, Bernarda Lovrincevic
Summary: Some binary mixtures exhibit a camel back shaped Kirkwood-Buff integral with two humps, which is in contrast to the usual single extremum. This occurs when one species forms meta-particle aggregates, resulting in their own concentration fluctuations and integral extremum.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Ivo Jukic, Martina Pozar, Bernarda Lovrincevic, Aurelien Perera
Summary: In this study, the lifetime distributions of hydrogen bonds in different types of binary mixtures were investigated using classical molecular dynamics. The results showed that the lifetimes of hydrogen bonds in pure liquids exhibit universal features, with three distinct lifetimes observed. These lifetimes correspond to the lifetime of H-bonded dimers, H-bonded cluster lifetimes, and the lifetime related to the topology of these clusters.
SCIENTIFIC REPORTS
(2022)
Article
Biochemistry & Molecular Biology
Matko Males, Larisa Zoranic
Summary: This study investigated the interaction between antimicrobial peptide adepantin-1 and different types of membranes through simulations, revealing that the amphipathic structure of the peptide facilitates its self-association and binding to bacterial membranes, and the aggregates diffuse in the membrane to insert. These findings are important for the development of new anti-infective agents to combat bacterial resistance to antibiotics.
Article
Chemistry, Physical
Bernarda Lovrincevic, Martina Pozar, Ivo Jukic, Aurelien Perera
Summary: Liquids composed of polar molecules are locally more ordered due to charge ordering phenomenon, particularly in hydrogen bonded liquids such as water or alcohols. Reconsidering hydrogen bonding as a charge ordering process helps to better understand the microscopic structure and dynamics of these liquids.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Tangi Bare, Maxime Besserve, Tomaz Urbic, Aurelien Perera
Summary: A site-site interaction model is proposed as an alternative to the traditional Mercedes-Benz model for water in two dimensions. The new model exhibits a dual peak in the structure factor near zero wavevector, different from the single peak observed in real water. It also reproduces the known anomalies of water, such as the density maximum. Additionally, the new model demonstrates greater homogeneity than the traditional models due to the screened Coulomb interaction between sites.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Jennifer Bolle, S. Peter Bierwirth, Martina Pozar, Aurelien Perera, Michael Paulus, Philipp Muenzner, Christian Albers, Susanne Dogan, Mirko Elbers, Robin Sakrowski, Goran Surmeier, Roland Boehmer, Metin Tolan, Christian Sternemann
Summary: This study revealed the temperature-induced changes in the microstructure of different octanol isomers, showing that the cluster structure evolves from loose large aggregates to a larger number of smaller, tighter aggregates as one moves from 1-octanol to branched octanols. The results support the intuitive picture of entropic constraint through alkyl tails and highlight its capital entropic role in supramolecular assembly.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Ivo Jukic, Martina Pozar, Bernarda Lovrincevic, Aurelien Perera
Summary: The study reveals that hydrogen-bonding liquids have a universal hierarchy of hydrogen-bonding lifetimes with specific lifetimes in the sub-picosecond range, where the dominant lifetime is related to hydrogen-bonded pairs and the secondary and tertiary mean lifetimes are related to clusters independent of the bonding criterion.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Ivo Jukic, Martina Pozar, Bernarda Lovrincevic
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Rajalaxmi Sahoo, C. Reshma, D. S. Shankar Rao, C. V. Yelamaggad, S. Krishna Prasad
Summary: This study investigates the influence of the flexible spacer parity of a guest photoactive liquid crystalline dimer on the photonic bandgap features of the cholesteric and twist grain boundary smectic C phases of the host molecule. The results show that the parity of the photoactive dimer affects the width of the photonic bandgap and the blue-shift of the cholesteric phase. Additionally, the parity of the dimer also affects the layer spacing and two-dimensional periodicity of the liquid crystalline phases.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Sara Rozas, Alberto Gutierrez, Mert Atilhan, Alfredo Bol, Santiago Aparicio
Summary: This study presents a multiscale theoretical investigation on the use of bifunctional hydrophobic Deep Eutectic Solvent for carbon capture using tetrapropylammonium chloride, acetic acid, and ethanolamine. The characterization includes nanoscale analysis of CO2 absorption mechanisms and changes in liquid phase properties during gas capture.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Alhadji Malloum, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Summary: In this study, the potential energy of different glycine tautomers and their interaction with Cu2+ cations was investigated. The results showed that the solvation medium and the presence of Cu2+ cations influenced the stability of glycine tautomers.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Xiaoliang Gou, Nan Ye, Qingqing Han, Junjie Cui, Long Yi Jin
Summary: In this study, amphiphilic rod-coil molecules with rigid DSA parts and flexible oligoether chains were designed and their assembly capacities were investigated. The morphology of the molecular aggregates was influenced by the pH of the solution and UV light, and the aggregates showed adsorption capacity for nitroaromatic compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang, Wei Wei
Summary: Optimizing the design of styrene-butadiene-styrene copolymer (SBS) is crucial for producing cost-effective SBS modifiers and improving road quality. This study examined the influence of SBS content and molecular structure on viscosity and compatibility. The results showed that the viscosity contribution of SBS is determined by its molecular structure and phase morphology.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Artem A. Petrov, Ekaterina A. Titova, Aydar A. Akhmadiyarov, Ilnaz T. Rakipov, Boris N. Solomonov
Summary: This work focuses on the thermochemistry of solvation of azeotropes. The enthalpies of dissolution of azeotropes in different mediums were determined, and the impact of the structure of the azeotropes on their properties in solution was discussed. A correlation between enthalpies of solvation and molar refraction was used to determine the vaporization enthalpies of azeotropes for the first time. The results were found to be consistent with literature data, obtained using direct and calculated methods. These findings contribute to the analysis of the structure-property relationships of azeotropes.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
L. V. Kamaeva, E. N. Tsiok, N. M. Chtchelkatchev
Summary: Understanding the correlations between liquids and solids allows us to predict the thermodynamic parameter range favorable for the formation of intriguing solid phases by studying liquids. In this study, we experimentally and theoretically investigated an Al-Cu-Co system within different composition ranges, and identified high-temperature solid phases. Our findings demonstrated the correlation between the boundaries of different solid phases and undercooling and viscosity in the concentration area.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
R. Aneesh Kumar, S. Jamelah Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Renjith Thomas, Renjith Raveendran Pillai, T. L. Leena
Summary: In this study, the interactions between doped and pristine coronenes and adenine nucleobases were investigated using Density Functional Theory. The optimal configurations, adsorption energies, charge transfer, and electrical properties of each complex were calculated. It was found that doped coronene had stronger adsorption strength and charge transfer compared to pristine coronene. The stability of the complexes was attributed to non-covalent interactions in the interactive region. The change in electrical conductivity of coronenes after adsorption suggested their sensitivity towards DNA bases. The predicted energy gap and prolonged recovery time for adenine-coronene configurations indicated the potential application of pristine/doped coronene in DNA detection.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Gang Zhou, Yongwei Liu, Biao Sun, Zengxin Liu, Cuicui Xu, Rulin Liu, Qi Zhang, Yongmei Wang
Summary: The CFD-DEM method was used to simulate the dust deposition pattern in the bronchus of anchor digging drivers, revealing the highest dust concentration in the vortex region of the working face. The study also found a positive correlation between dust particle diameter and bronchial deposition rate, and a negative correlation with alveolar deposition rate.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Yan Zhang, Yafei Luo, Lingkai Tang, Mingyan E, Jianping Hu
Summary: This study investigates the effects of different transition metal decorations on B12N12 nanocages on the adsorption properties of nitrosourea drugs using computational methods. The results reveal the presence of weak non-covalent interactions between metals and nanocages, and the interaction between drugs and nanocages plays a significant role in drug adsorption. Compared to free drugs, the adsorption of drugs on nanocages can facilitate electron transfer, reduce energy gaps and chemical hardness, indicating activity at the target site.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
C. I. Alcolado, J. Poblete, L. Garcia-Rio, E. Jimenez, F. J. Poblete
Summary: In this study, the selective oxidation of aromatic aldehydes was investigated using Ru(VI) as a catalyst and hexacyanoferrate (III) as a cooxidant in an alkaline medium. The reaction mechanism involves complex reaction orders for the oxidant and the aromatic aldehyde, while the reaction order for Ru(VI) is one. The proposed mechanism includes two catalytic cycles and the formation and decomposition of complexes. Quantitative structure-activity relationship analysis showed that deactivating groups in the para-position enhance the process.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Inez A. Barbieri, Marcos L. S. Oliveira, Franciele S. Bruckmann, Theodoro R. Salles, Leonardo Zancanaro, Luis F. O. Silva, Guilherme L. Dotto, Eder C. Lima, Mu. Naushad, Cristiano R. Bohn Rhoden
Summary: This study evaluated the adsorption of zolpidem on magnetic graphene oxide and synthesized magnetic graphene oxide adsorbents for zolpidem removal. The best magnetic nanoadsorbent was found to have a removal percentage of 87.07% at specific pH and temperature conditions. The results suggest that the removal of zolpidem is related to the surface chemistry of the adsorbent rather than the surface area of graphene oxide. The adsorbent showed excellent adsorption efficiency and magnetic behavior, making it a promising material for removing zolpidem from aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Hongyan Huang, Chunquan Li, Siyuan Huang, Yuling Shang
Summary: This study examines the sensitivity of the thermal conductivity of water-based alumina nanofluids to changes in concentration, sphericity, and temperature. The results show that volume fraction and temperature have a significant impact on the thermal conductivity, while sphericity also needs to be considered. A support vector machine regression model was created to analyze the sensitivity of the thermal conductivity to different parameters. The findings indicate that temperature, sphericity, and volume fraction are the most sensitive variables.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Correction
Chemistry, Physical
V. M. Pergamenshchik, T. Bryk, A. Trokhymchuk
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Valentyn Rudenko, Anatolii Tolochko, Svitlana Bugaychuk, Dmytro Zhulai, Gertruda Klimusheva, Galina Yaremchuk, Tatyana Mirnaya, Yuriy Garbovskiy
Summary: This paper reports on the synthesis, structural characterization, spectral and nonlinear-optical properties of glass nanocomposites made of glass forming ionic liquid crystals and nanoparticles. The study reveals that by exciting the nanocomposites within their absorption band, a control over effective optical nonlinearities can be achieved, allowing the modification of the magnitude and sign of the effective nonlinear absorption coefficient. The proposed strategy using metal-alkanoates based glass-forming ionic liquid crystals and nanoparticles shows great potential for the development of nanophotonics and plasmonics technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
