Article
Chemistry, Physical
Rixuan Wang, Ying Ma, Picheng Chen, Luyang Sun, Yuetao Liu, Chuanhui Gao
Summary: This study successfully prepared a double-network composite hydrogel with excellent mechanical properties and low temperature resistance by filling the porous structure of polyacrylamide hydrogel with deep eutectic solvent. The composite hydrogel exhibited good conductivity and mechanical properties, opening up new possibilities for future applications in flexible electronics.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Chemistry, Physical
Usman Saeed, Asim Laeeq Khan, Mazhar Amjad Gilani, Muhammad Roil Bilad, Asad Ullah Khan
Summary: This study focused on utilizing deep eutectic solvents (DESs) impregnated into PVDF membranes for the separation of CO2 from CH4. The DES-SLMs showed high CO2 permeability and selectivity, indicating potential for new pathways in CO2 capture using DESs.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Mehdi Shakourian-Fard, Hamid Reza Ghenaatian, Vali Alizadeh, Ganesh Kamath, Behzad Khalili
Summary: The study on amino acid extraction using deep eutectic solvents revealed strong hydrogen bonding interactions, mainly influenced by the charges present. AAs with positive and negative charges showed a greater tendency to interact with the deep eutectic solvent, indicating increased strength in electrostatic interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Engineering, Environmental
Filipa Lima, Luis C. Branco, Nuno Lapa, Isabel M. Marrucho
Summary: Deep eutectic solvents (DES) have shown potential in the pre-treatment of lignocellulosic biomass, but their toxicity to microbial consortia during Anaerobic Digestion (AD) needs to be further evaluated. This study found that the presence of ChCl: OA DES had both beneficial and detrimental effects on the anaerobic consortium, with the inhibitory concentrations of OA potentially limiting its application.
Article
Polymer Science
Yuan Zhu, Benkun Qi, Xinquan Liang, Jianquan Luo, Yinhua Wan
Summary: In this study, it was found that acidified solutions of ChCl and glycerol were more efficient at removing lignin and xylan from corn stover compared to DES. Acidified ChCl solution showed better pretreatment performance than acidified glycerol solution. Additionally, the presence of 20% water in DES reduced its capability for delignification and xylan removal. Enzymatic saccharification of pretreated CS was highly correlated to delignification and cellulose crystallinity, but less correlated to xylan removal.
Article
Polymer Science
Yeasmin Nahar, James Horne, Vinh Truong, Alex C. Bissember, Stuart C. Thickett
Summary: Thermoresponsive poly(N-isopropylacrylamide) (polyNIPAM) hydrogels were prepared via free radical polymerization in deep eutectic monomer solvents (DEMs) for the first time, where NIPAM served as a polymerizable hydrogen bond donor. The hydrogels prepared with DEMs showed increased cross-linking density and mechanical strength compared to those prepared in aqueous polymerization, exhibiting unique thermoresponsive swelling behavior.
Article
Engineering, Environmental
Chun-Chi Chen, Chiun-Yao Wang, Yen-Hui Huang
Summary: The study demonstrates a new strategy for capturing nitrogen dioxide (NO2) using deep eutectic solvents (DESs) and their aqueous mixtures. The results show that ChCl-based DESs have excellent NO2 absorption capability, which increases with increasing HBD content. Additionally, the DES aqueous mixtures retain high NO2 solubility while exhibiting a lower viscosity after the introduction of water.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Haiyang Jia, Fen Zhang, Jiawei Sun, Shouxi Jiang, Qiaohan Yin, Yu Zhang, Xiao Xie
Summary: Benefiting from hydrophilicity and modifiability, aminated iron oxide nanoparticles are widely used in the construction of magnetic functional materials in the fields of biomedicine and water purification. In this study, amino-grafted water-soluble maghemite nanocrystals were synthesized using deep eutectic solvents (DES) as an electrolyte for organic electrolysis (DES-electrolysis). The findings demonstrate that the resulting nanocrystals are maghemite, regardless of the presence or absence of ferrous ions in the DES-based electrolyte. This work provides a deeper understanding of the formation mechanism of amino-grafted water-soluble maghemite nanocrystals synthesized by DES-electrolysis.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Energy & Fuels
Lucas S. Silva, Bernardo D. Ribeiro, Ivaldo Itabaiana Jr
Summary: Babassu, a valuable fruit in Brazil, generates a large amount of residual mesocarp after oil extraction. Using deep eutectic solvents as pre-treatment can efficiently dissolve this residue and extract valuable compounds, offering significant biotechnological potential.
BIOENERGY RESEARCH
(2023)
Article
Materials Science, Paper & Wood
Wei-Lun Lim, Ahmad Anas Nagoor Gunny, Farizul Hafiz Kasim, Subash C. B. Gopinath, Nor Helya Iman Kamaludin, Dachyar Arbain
Summary: This study investigates the feasibility of OA-ChCl DES as a green solvent for acidic DES hydrolysis, producing OA-ChCl DES CNC with nano-sized range and stable dispersion. The OA-ChCl DES CNC showed efficient cleavage of hydrogen bonds in pulp under acidic conditions and exhibited superior thermal stability compared to SA-CNC.
Article
Chemistry, Analytical
Eman O. Osman, Amr M. Mahmoud, Sally S. El-Mosallamy, Hala B. El-Nassan
Summary: This study reported the first synthesis of 4H-pyran derivatives using electrochemical synthesis conditions and deep eutectic solvents in a one pot reaction. By optimizing the reaction conditions, high yields of pure pyran derivatives could be obtained in a short amount of time. The use of deep eutectic solvents also eliminated the need for a supporting electrolyte, improving the sustainability of the catalyst.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Kimia Jafari, Mohammad Hossein Fatemi, Luis Lugo
Summary: This study presents the preparation and characterization of new nanofluids based on deep eutectic solvents (DESs) consisting of ethylene glycol (EG), choline chloride (ChCl), and water. The nanofluids with dispersed spherical MgO nanoparticles in DESs of different compositions were designed and their stability was tested. The thermophysical properties, such as thermal conductivity and density, were measured and the effects of nanoparticles' mass fraction, temperature, and water content were examined. The study found that the nanofluids based on DES 1ChCl:5EG showed the best stability and the addition of water increased the thermal conductivity of the nanofluids.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Karzan A. Omar, Rahmat Sadeghi
Summary: A novel lacmoid-based deep eutectic solvent was prepared and used as a writing ink with interesting characteristics of no feathering, fading, and penetrating the reverse side of paper. It showed high stability and the ability to replace traditional compounds used in writing ink.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2022)
Article
Chemistry, Physical
Mila Manolova, Reinhard Boeck, Ingolf Scharf, Thomas Mehner, Thomas Lampke
Summary: This study investigates the electrodeposition of palladium alloys using different metal components in a choline chloride/urea based deep eutectic solvent. The addition of Ag(I) is found to enhance the overall metal deposition rate, while the layer thickness and composition of the produced alloys can be varied by changing the deposition mode.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Poonam Patyar, Akhtar Ali, Naved Malek
Summary: This study investigates the effect of water on the thermodynamic properties of deep eutectic solvents composed of choline chloride as a hydrogen bond acceptor and different hydrogen bond donors. The findings provide insights into the non-ideal behavior of the mixtures through measurements of density and discussion of excess molar volume, which can be utilized in industrial processes and thermodynamic modeling of DES systems.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Review
Biochemistry & Molecular Biology
Dmitry Tolmachev, Natalia Lukasheva, Ruslan Ramazanov, Victor Nazarychev, Natalia Borzdun, Igor Volgin, Maria Andreeva, Artyom Glova, Sofia Melnikova, Alexey Dobrovskiy, Steven A. Silber, Sergey Larin, Rafael Maglia de Souza, Mauro Carlos Costa Ribeiro, Sergey Lyulin, Mikko Karttunen
Summary: This review focuses on the computational research of deep eutectic solvents (DESs), describing the technical features of DES simulations and discussing various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Medicinal
Cecilia Chavez-Garcia, Mikko Karttunen
Summary: This study compared the biophysical parameters of triosephosphate isomerases (TIMs) from Trypanosoma cruzi and Trypanosoma brucei using molecular dynamics simulations. The results showed significant differences in the amino acid interactions and hydrogen bond networks between the two proteins. This research provides important insights into the mechanisms underlying the different behaviors of these proteins.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Materials Science, Multidisciplinary
Hossein Ravanbakhsh, Razyeh Behbahani, Hamidreza Yazdani Sarvestani, Elham Kiyani, Meysam Rahmat, Mikko Karttunen, Behnam Ashrafi
Summary: This study evaluates and assists the design of interlocked ceramics under thermal shock loading using finite-element and machine learning methods. The approach successfully finds the optimal designs among over 2 million cases.
ADVANCED ENGINEERING MATERIALS
(2023)
Article
Biophysics
Matthew Davies, A. D. Reyes-Figueroa, Andrey A. Gurtovenko, Daniel Frankel, Mikko Karttunen
Summary: A new method combining mixed radial-angular, three-particle correlation function and unsupervised machine learning was used to investigate the emergence of the ripple phase in DPPC lipid bilayers. Data from atomistic molecular dynamics simulations of varying system sizes were analyzed, revealing four distinct conformational populations of lipids. The presence of ordered, disordered, and splayed tail lipids was observed, with spatial clustering of disordered lipids in the groove side of the ripple phase. Principal component analysis confirmed the existence of the four lipid groups.
BIOPHYSICAL JOURNAL
(2023)
Article
Physics, Multidisciplinary
Razyeh Behbahani, Hamidreza Yazdani Sarvestani, Erfan Fatehi, Elham Kiyani, Behnam Ashrafi, Mikko Karttunen, Meysam Rahmat
Summary: Laser machining is a flexible manufacturing technique that relies on simulation methods and machine learning to optimize processing parameters and reduce experimental costs. These techniques can be applied to a variety of ceramic laser machining processes.
Article
Engineering, Multidisciplinary
Elham Kiyani, Khemraj Shukla, George Em Karniadakis, Mikko Karttunen
Summary: This article proposes a framework and algorithm for directly uncovering the unknown parts of nonlinear equations from data. By augmenting the original X-PINN method with flux continuity across domain interfaces, the approach demonstrates excellent accuracy in predicting the unknown part of the equation. The results are further validated through symbolic regression to determine the closed form of the equation's unknown part.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Biochemistry & Molecular Biology
Rohoullah Firouzi, Shahin Sowlati-Hashjin, Cecilia Chavez-Garcia, Mitra Ashouri, Mohammad Hossein Karimi-Jafari, Mikko Karttunen
Summary: The assembly of amyloid-beta peptide (Aβ) into toxic oligomers and fibrils is associated with Alzheimer's disease and dementia. Targeting the monomeric form of Aβ with small molecules or antibodies to disrupt amyloid assembly is a promising therapeutic strategy. This study proposes a computational pipeline, using ensemble docking strategy, to identify catechins' binding sites in monomeric Aβ(42) and explores the crucial interactions for binding. The results suggest that catechins, especially EGCG, can act as potent inhibitors against amyloid aggregation.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Carter J. Wilson, Mikko Karttunen, Bert L. de Groot, Vytautas Gapsys
Summary: The stability, solubility, and function of a protein are determined by its net charge and the protonation states of its individual residues. The study demonstrates the applicability of a nonequilibrium alchemical free energy method for accurately predicting pK(a) values, which is comparable to current state-of-the-art predictors. The research also highlights the performance disparity associated with lysine partial charges in certain models and mentions an underused fix for this issue.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Editorial Material
Multidisciplinary Sciences
Vojtech Sadek, Shahin Sowlati-Hashjin, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martin-Pendas, Cina Foroutan-Nejad
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Behnaz Bagheri, Phansiri Boonnoy, Jirasak Wong-ekkabut, Mikko Karttunen
Summary: Oxidized phospholipids have significant effects on the structure and permeability of cell membranes, depending on the degree and concentration of oxidation. Adding PoxnoPC to phospholipid bilayers leads to a reduction in thickness and increased order in the structure, while adding PazePC results in a more significant reduction in thickness and increased disorder. These structural changes enhance the permeability of the bilayers, but the specific effect depends on the type and concentration of the oxidized products.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Fluids & Plasmas
Mahmood Mazarei, Jan Astrom, Jan Westerholm, Mikko Karttunen
Summary: The universality of interfacial roughness in growing epithelial tissue has been a controversial issue. However, using a simulation model, it is found that the geometric shape of the tissue and the strength of cell-cell adhesion determine the scaling behavior, resolving the controversy.
Article
Physics, Fluids & Plasmas
Elham Kiyani, Steven Silber, Mahdi Kooshkbaghi, Mikko Karttunen
Summary: This paper presents data-driven architectures based on machine learning algorithms for discovering nonlinear equations of motion for phase-field models. The experimental results show that we can effectively learn the time derivatives of the field and use the data-driven partial differential equations (PDEs) to propagate the field in time, achieving results in good agreement with the original PDEs.
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)
