Article
Pharmacology & Pharmacy
Yi Hu, Peiyi Liang, Zhuxian Wang, Cuiping Jiang, Quanfu Zeng, Chunyan Shen, Yufan Wu, Li Liu, Yankui Yi, Hongxia Zhu, Qiang Liu
Summary: This study aimed to explore the solubilization and release mechanism of isoliquiritigenin (ISL) using deep eutectic solvents (DESs). It was found that the solubility of ISL in DESs is much higher than that in an aqueous solution. Further molecular dynamics simulations revealed that enhancing the interactions between ISL and solvent molecules can improve its solubility in DESs. This study provides new ideas and methods for the study of poorly soluble drugs.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Green & Sustainable Science & Technology
Yuxuan Zhang, Qi Qiao, Usman L. Abbas, Jun Liu, Yi Zheng, Christopher Jones, Qing Shao, Jian Shi
Summary: Solvent innovation is crucial for enhancing the sustainability of chemical processes. Deep eutectic solvents (DESs) have emerged as environmentally friendly alternatives to toxic and volatile solvents. In this study, hydrophobic DESs derived from lignin were synthesized and their physicochemical properties were characterized. The DESs showed promise as green solvents due to their low viscosity and environmentally friendly constituents. Liquid-liquid extraction experiments revealed high extraction efficiency for biofuel fermentation products using specific DES compositions. Molecular dynamic simulations provided insights into the DES molecular interactions and formation mechanism. This work highlights the potential of lignin-derived hydrophobic DESs as sustainable extraction media.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Engineering, Chemical
Lijuan Liu, Hui Fang, Qifeng Wei, Xiulian Ren
Summary: This research investigates the extraction performance of carboxylic acid using novel hydrophobic deep eutectic solvents (DESs) and utilizes molecular dynamics (MD) simulations to understand the extraction mechanism. The experimental results verify the effectiveness of amide-based DESs for lactic acid recovery.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Petteri Vainikka, Sebastian Thallmair, Paulo Cesar Telles Souza, Siewert J. Marrink
Summary: The study constructed coarse-grained models for several deep eutectic solvents using the Martini 3 force field, successfully predicting their properties including liquid-liquid extraction processes and morphological shape changes of surfactant aggregates. This coarse-grained approach opens up new possibilities for rapid screening of new deep eutectic solvents and their properties.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Energy & Fuels
Wei Jiang, Kun Zhu, Hao Jia, Linhua Zhu, Chao Wang, Lixian Xu, Hongping Li, Wenshuai Zhu, Huaming Li
Summary: A series of three-component deep eutectic solvents (DESs) were synthesized and used for extractive desulfurization and oxidation. One of the ternary DESs showed higher catalytic activity in the desulfurization reaction with a sulfur removal rate of up to 95.3%. The reaction mechanism was also investigated.
CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION
(2022)
Article
Biochemistry & Molecular Biology
Akshatha Hebbar, Poulumi Dey, Anoop Kishore Vatti
Summary: This study investigated the impact of six different mixed solvents on the structure of lysozyme using molecular dynamics simulations. The results showed that most mixed solvents led to a more compact and rigid lysozyme structure, while two solvents caused structural expansion. The interactions between lysozyme and solvents as well as the increase in surface area were also analyzed, providing insights into the overall stability of lysozyme.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Energy & Fuels
Filipa Lima, Luis C. Branco, Armando J. D. Silvestre, Isabel M. Marrucho
Summary: This review article presents the use of deep eutectic solvents (DES) in removing sulfur pollutants from transportation fuels, highlighting the urgent need to reduce the impact of fossil fuels impurities on outdoor air pollution. A comparative evaluation with Ionic Liquids (ILs) shows that DES has advantages in extracting sulfur contaminants, but the efficiency gap between simulated matrices and real fuels is still a challenge to be addressed.
Article
Chemistry, Physical
Rathiesh Pandian, Daniel Kim, Yong Zhang, Ibrahim Alfurayj, Desiree Mae Prado, Edward Maginn, Clemens Burda
Summary: Since 2004, the study of deep eutectic solvents (DESs) has made significant advancements. This research measured the properties of DES systems using different diol HBDs and studied their conductivity, viscosity, density, polarity on the ET(30) scale, and solvent response dynamics through experimental and simulation methods.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Parisa Jahanbakhsh-Bonab, Mehdi D. Esrafili, Alireza Rastkar Ebrahimzadeh, Jaber Jahanbin Sardroodi
Summary: Molecular dynamics simulations were conducted to explore the performance of three deep eutectic solvents (DESs) in separating acid gases from natural gas, with the Nano-DES system showing the best performance. Solubility selectivity and diffusion selectivity were compared with the MDEA system, with the DES-MDEA system demonstrating excellent diffusion selectivity.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Daniela Millan, Cristian Malebran, Rodrigo Ormazabal-Toledo
Summary: In this study, a task-specific medium for ultrasound extraction of polyphenols from Luma apiculata was designed and analyzed using experimental and theoretical methods. The results indicate that choline chloride-based deep eutectic solvents (DESs) are suitable for this extraction. Molecular dynamics simulations revealed that an adequate DES should contain organic acids, amines or quaternary ammonium salts, an appropriate amount of water for eutectic mixture formation, and acidic anions. The synergetic solvation of polyphenols by each component was found to be crucial for their extraction efficiency.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Jiafu Xing, Xingyi Liu, Yasen Dai, Yanli Zhang, Zihao Su, Zhengrun Chen, Jun Gao, Yinglong Wang, Peizhe Cui
Summary: This study verifies the feasibility and effectiveness of deep eutectic solvents (DESs) for the separation of ethanol and diclofenac salt through experiments and molecular dynamics simulations, which is important for the sustainable utilization of resources.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Paper & Wood
Xuerong Bi, Jiansheng Guo, Jin Wen, Chongwen Yu
Summary: Clean energy and green solvents, such as deep eutectic solvents (DES), have attracted attention for their non-toxic and recyclable properties. This study compares different carboxylic acid DESs for the preparation of cellulose nanocrystals (CNCs) and finds that oxalic acid (OA) DESs have higher yield and crystalline index. The presence of crystal water molecules in DESs enhances the reaction activity. Molecular dynamics simulations and quantum chemical calculations reveal strong non-covalent interactions between DESs and cellulose, which are further enhanced by crystal waters. Computational simulations show that OA is more reactive with cellulose in esterification and acidolysis reactions, confirming the beneficial effects of OA DESs in CNC production.
Article
Chemistry, Physical
Joshua A. Hammons, Quinn A. Besford, Jan Ilavsky, Andrew J. Christofferson
Summary: This study utilized in situ sample-rotated ultra-small angle x-ray scattering to investigate the solvent structure after depositing Pd nanoparticles in different DESs, revealing the presence of a hierarchical solvent structure that changes with applied potential. The results indicate that the extended solvent structure is more pronounced in the ethylene glycol system, with implications for tuning long-range solvent-deposit interactions in DESs by changing hydrogen bond donors and applied potential.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Paper & Wood
Xuerong Bi, Jiansheng Guo, Jin Wen, Chongwen Yu
Summary: Clean energy and green solvents, such as deep eutectic solvent (DES), have attracted attention for their non-toxic and recyclable properties. Experimental and computational studies have shown that oxalic acid (OA) DESs have advantages in the formation of cellulose nanocrystals (CNCs) compared to citric acid DESs. The interactions between DESs and cellulose, as well as the reaction pathways, have been investigated to understand the formation mechanism of CNCs.
Review
Energy & Fuels
Suman Tahir, Umair Yaqub Qazi, Zubera Naseem, Noor Tahir, Muhammad Zahid, Rahat Javaid, Imran Shahid
Summary: The increasing energy consumption has led to a rise in sulfur emissions, causing economic and health issues, as well as impacting the efficiency of diesel engine emission control systems. To combat this, research is being conducted on various desulfurization technologies, including conventional methods like hydrodesulfurization and alternative processes such as adsorptive, extractive, oxidative, and bio-desulfurization. Factors such as DES selection, extraction temperature, extraction time, DES regeneration, and multistage extractions play a crucial role in the desulfurization efficiency, with deep eutectic solvents showing promise as a less toxic and more efficient alternative for extractive desulfurization.
Article
Engineering, Chemical
Dhawal Shah, Ablay Saparov, Ulan Mansurov, Mehdi Amouei Torkmahalleh
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2020)
Article
Engineering, Chemical
Dina Kussainova, Dhawal Shah
SEPARATION AND PURIFICATION TECHNOLOGY
(2020)
Article
Environmental Sciences
Mehdi Amouei Torkmahalleh, Philip K. Hopke, Parya Broomandi, Motahareh Naseri, Talgat Abdrakhmanov, Akzhol Ishanov, Jong Kim, Dhawal Shah, Prashant Kumar
ATMOSPHERIC POLLUTION RESEARCH
(2020)
Article
Energy & Fuels
Mirat Karibayev, Dhawal Shah
Article
Public, Environmental & Occupational Health
Samal Kaumbekova, Dhawal Shah
Summary: This study investigated the impact of carbon-based ultrafine particles (represented by fullerene C-60 molecule) on the aggregation of amyloid beta (A beta) peptides, revealing that their presence could reduce the aggregation rate of the peptides. The toxicological effects of UFPs in human blood on the aggregation of A beta peptides in the brain were explored, suggesting potential harm.
ACS CHEMICAL HEALTH & SAFETY
(2021)
Article
Energy & Fuels
Botakoz Suleimenova, Berik Aimbetov, Daulet Zhakupov, Dhawal Shah, Yerbol Sarbassov
Summary: Converting municipal solid waste into valuable feedstocks (RDF) is a sustainable waste management method. This study investigated the combustion characteristics of RDF co-fired with Ekibastuz coal, including emissions and ash composition.
Article
Energy & Fuels
Daulet Zhakupov, Lyazzat Kulmukanova, Yerbol Sarbassov, Dhawal Shah
Summary: Coal-conversion technologies are often criticized for high pollutant emissions, highlighting the importance of optimizing the combustion process. Co-firing coal/biomass in a fluidized bed reactor has been shown to be an efficient way to achieve this. A new model designed in Aspen Plus was validated and found to accurately predict exhaust gas compositions. Sensitivity analysis on co-firing different fuels demonstrated optimal operating conditions for the fluidized bed reactor.
INTERNATIONAL JOURNAL OF COAL SCIENCE & TECHNOLOGY
(2022)
Review
Environmental Sciences
Almat Kabyl, Ming Yang, Dhawal Shah, Arshad Ahmad
Summary: In this paper, a bibliometric analysis is conducted to study the global research on oil spills in ice-infested waters. The analysis includes 77 articles and 193 authors from 17 countries. The study identifies the most productive authors and countries, creates cooperation networks, and performs co-citation and terms analysis. The paper aims to provide an overview of available response methods, identify current trends, and determine future research directions based on the analysis.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH
(2022)
Article
Green & Sustainable Science & Technology
Aknur Temireyeva, Khabiba Zhunussova, Madiyar Aidabulov, Christos Venetis, Yerbol Sarbassov, Dhawal Shah
Summary: This article presents an assessment of waste management and greenhouse gas emissions scenarios for Astana, the capital city of Kazakhstan. Based on the analysis, the optimal municipal solid waste treatment strategy is recommended to be 30% recycling with biological stabilization, while the addition of coal to sewage sludge is suggested as a favorable process for sewage sludge management.
Article
Environmental Sciences
Samal Kaumbekova, Mehdi Amouei Torkmahalleh, Dhawal Shah
Summary: Long-term exposure to ambient ultrafine particles increases the risk of neurodegenerative diseases like Alzheimer's disease. This study used molecular dynamics simulations to investigate the effect of polycyclic aromatic hydrocarbons (PAHs) on the formation of A beta(42) oligomers. It was found that a specific PAH, Benzo[a]Pyrene (B[a]P), accelerated the formation of oligomers, while other concentrations of B[a]P suppressed the oligomerization process.
Article
Energy & Fuels
Madiyar Aidabulov, Daulet Zhakupov, Khabiba Zhunussova, Aknur Temireyeva, Dhawal Shah, Yerbol Sarbassov
Summary: This study analyzed the thermochemical properties of sewage sludge and conducted experiments on the co-combustion of sewage sludge and coal. The results showed that the calorific value of the sludge sample was comparable to that of coal samples, and there were differences in NOx emissions between mono-combustion and co-combustion processes. The findings of this study are valuable for developing sustainable disposal methods for municipal sewage sludge.
Article
Chemistry, Physical
Samal Kaumbekova, Dhawal Shah
Summary: Deep eutectic solvents (DESs) are considered as environmentally friendly alternatives to ionic liquids. Experimental and molecular dynamics (MD) simulation studies have suggested that DESs and their aqueous solutions can preserve protein structure and enhance thermal stability, with the potential for partial refolding at room temperature.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Multidisciplinary
Sakengali Kazhiyev, Samal Kaumbekova, Dhawal Shah
Summary: This study investigates the effect of aqueous deep eutectic solvents on the structural stability of insulin and finds that insulin dimer is stable at low water content but destabilized and separated into monomers at high water content. This finding is highly relevant for rapid insulin delivery.
RESULTS IN ENGINEERING
(2023)
Article
Nanoscience & Nanotechnology
Naoya Sakaguchi, Samal Kaumbekova, Ryodai Itano, Mehdi Amouei Torkmahalleh, Dhawal Shah, Masakazu Umezawa
Summary: The study found that the presence of CeF3 nanoparticles affects the secondary structure of Aβ peptides, promoting the formation of a beta-sheet structure. This phenomenon is mainly attributed to the hydrophobic interaction between the NPs and Aβ peptides, leading to the peptides aggregation on the NP surface and forming ordered hydrogen bonds. In addition, the presence of NH4+ and NO3- ions also influences the assembly and structure formation of Aβ peptides.
ACS APPLIED BIO MATERIALS
(2022)
Article
Chemistry, Physical
Dhawal Shah, Ulan Mansurov, Farouq S. Mjalli
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
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)
