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A Stratum corneum lipid model as a platform for biophysical profiling of bioactive chemical interactions at the skin level J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-18 Eduarda Fernandes, Irene López-Sicilia, Maria Teresa Martín-Romero, Juan Giner-Casares, Marlene Lúcio
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Rheological modulation of a pH-responsive wormlike micelle driven by charge and cosurfactant J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-17 Manazael Zuliani Jora, Renato Nunes de Souza, Matheus da Silva Barbosa, Carlos Speglich, Edvaldo Sabadini
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Microscopic mechanisms of luminescence quenching in Eu3+-doped GdVO4 nanoparticles under hydrogen peroxide decomposition J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-17 P.O. Maksimchuk, K.O. Hubenko, M. Knupfer, V.V. Seminko, V.K. Klochkov, O.V. Sorokin, L.D. Demchenko, S.L. Yefimova
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Entropy-driven polymer collapse on increasing the temperature: The case of poly(N-vinylcaprolactam) J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-17 Giuseppe Graziano
Poly(N-vinylcaprolactam), PNVCL, chains undergo a temperature-induced, reversible and endothermic collapse in water at around 32 °C. The entropy gain driving PNVCL collapse has to come from water molecules, but it cannot be associated with their passage from the polymer hydration shell to the bulk because there is no difference in their tetrahedral structural order. I have shown that the water entropy
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Machine learning optimization for catalytic desulfurization of petroleum: Multi-layered perceptron, Multi Task Lasso, and Gaussian process regression models J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-17 Rongjing Xu, Xianjun Yang
Machine learning models were developed and optimized in this study to optimize the process of hydrodesulfurization (HDS) for fuel production. A number of input parameters were considered and optimized to find the best response parameters. The input parameters of process/model included: pressure, catalyst dosage, temperature, and feed’s sulfur content. This paper focuses on optimizing and evaluating
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Al3+ induced hydrolysis of anthraquinone-based Schiff base fluorescent probe for determination PPi ions and bioimaging J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-17 Chen Zhao, Muhammad Asif, Wenjing Lu, Shaomin Shuang, Youhong Tang, Chuan Dong
Anthraquinone-based high selective fluorescent sensor for detection of PPi via an Al disaplacement approach in living cells and zebrafish was reported.
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Silver nanoparticles induced enhanced stability, dielectric anisotropy, and electro-optical parameters of a nematic liquid crystalline material 4-(trans-4-n-hexylcyclohexyl) isothiocyanatobenzene J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-17 Himanshu Verma, Abhinav Lal, Praveen Kumar Singh, Manoj Bhushan Pandey, Roman Dabrowski, Ravindra Dhar
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A comprehensive experimental and simulation study of zeta potential at carbonate-brine interface for calcite and dolomite particles J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-17 Mohsen Zarean, Rafat Parsaei, Azim Kalantariasl
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Modeling and measurement of density and viscosity of ethyl Lactate + 1-alkanol mixtures J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-17 Mohammad Almasi, Mohammad Reza Mohebbifar
In the current paper, the aim is to investigate the characteristics and relationships of liquid mixtures containing ethyl lactate and 1-Alkanols (C4–C7), which include 1-butanol, 1-pentanol, 1-hexanol, and 1-heptanol. To accomplish this, excess molar volumes and the deviation in viscosity were determined by utilizing experimental density and viscosity measurements at different temperatures and a pressure
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Osmolyte-specific counteraction of ethanol-induced aggregation and structure-function distortion of catalase J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Usma Manzoor, Ishfaq Bashir Hajam, Tanveer Ali Dar
Catalase, an industrially important enzyme, was found to unfold and aggregate in presence of ethanol. Aggregation of catalase was observed in 20% and higher ethanol concentrations as evident by typical light scattering aggregation profile with complete absence of lag phase, enhanced Thioflavin T fluorescence, increased 8-anilinonaphthalene-1-sulfonic acid binding depicting enhanced hydrophobic exposure
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Efficient and selective absorption of NH3 by supramolecular OHP[5]-based ternary deep eutectic solvents J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Wen-Qiang Gong, Ming-Shuai Sun, Jun Li, Qiu-Ping Gong, Yu-Xuan Fu, Yan Zhou, Duan-Jian Tao
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Unique emulsifying and interfacial properties of SP oil: Enhanced emulsification at higher temperatures J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Meiming He, Wanfen Pu, Tao Shi, Xuerui Yang, Minjun Zheng, Xiaodong Tang, Rui Liu, Shihao Wei, Tong Wu, Dequan Chen
The behavior of SP crude oil defies the typical expectation that crude oil should exhibit lower phase inversion points (PIPs) and interfacial tension (IFT) at higher temperatures. To investigate these unique characteristics, emulsification experiments were conducted on SP oil at different temperatures. The emulsifying properties of various components of SP oil and maltene, with varying asphaltene contents
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Synergising nanoparticles and low salinity waterflooding for enhanced oil recovery: A state-of-the-art review J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Aftab Hussain Arain, Berihun Mamo Negash, Nurudeen Yekeen, Ahmad Salam Farooqi, Rayed S. Alshareef
The rising energy demand and the rapid decline in conventional oil recovery have pushed the petroleum industry to develop advanced oil recovery techniques. Despite the success of unconventional hydrocarbon resources, pursuing these sources has brought various challenges. Therefore, researchers have turned their attention to enhanced oil recovery techniques as a promising avenue, particularly for extracting
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Development of green and sustainable ammonia sensor from xanthohumol extract-immobilized polylactic acid nanofibers J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Ghadah M. Al-Senani, Salhah D. Al-Qahtani
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The shape of water - how cluster formation explains the hydrophobic effect J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Martin P. Andersson
The hydrophobic effect is a particular characteristic of water, which in its pure form exhibits more anomalous properties than any other known liquid. A unifying molecular scale origin of these observations has been sought for decades. Here, we show that thermodynamically driven formation of water clusters in water simultaneously explains the hydrophobic effect and water’s anomalous properties. Our
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Amino-Functionalized Pluronic F127 micelles as a dual drug delivery nanostructure for controlled therapeutics release J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Neda Akhlaghi, Ghasem Najafpour-Darzi
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Assessment of water purification by IRMOF-1 based on rGO as a new nanoengineered adsorbent: Insights from adsorption mechanism J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Mahnaz Shahabi, Ali Ahmadpour, Heidar Raissi
The uptake capacity of IRMOF-1/rGO nanocomposite for efficient removal of water pollutants.
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Fundamental properties and intermolecular interaction of triethylene glycol + ethylenediamine aqueous solution for CO2 capture J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Yuting Wang, Yunlong Zhang, Pengyu Zhang, Qian Sun, Ye Dong, Liming Chai, Xiaoyu Wang, Enna Wang, Xupeng Fu, Zhaojun Wu, Jianbin Zhang
Solvent absorption as a significant method for carbon dioxide capture, exploring the mechanism of CO capture and regeneration solvents is essential for industrial applications. In this work, water (HO) + (ethylenediamine (EDA) + triethylene glycol (TEG)) system with the constant mole ratio (TEG: EDA = 1: 1) was chosen as the liquid absorbent. In order to gain a deeper comprehension of solution properties
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Modeling H2S solubility in aqueous MDEA, MEA and DEA solutions by the electrolyte SRK-CPA EOS J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Niloufar Mehdizade, Mohammad Bonyadi, Parviz Darvishi, Mohammad Shamsi
In this study, an electrolyte cubic plus association equation of state (e-CPA EOS) has been proposed to predict the vapor–liquid equilibrium of (HS) in aqueous solutions of monoethanolamine (MEA), diethanolamine (DEA), and methyldiethanolamine (MDEA). This EOS is composed of repulsive forces, short-range interactions, short-range ionic interactions, association term, long-range ionic interactions,
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Unleashing the power of hydrous 2-methyl tetrahydrofuran for enhanced oil extraction from rice bran and soybean flakes J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Felipe Brondani Teixeira Ribas, Henrique Gasparetto, Ana Luiza Barrachini Nunes, Nina Paula Gonçalves Salau
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Fabrication of β-cyclodextrin and 2-hydroxypropyl-β-cyclodextrin inclusion complexes of Palbociclib: Physicochemical characterization, solubility enhancement, in -silico studies, in vitro assessment in MDA-MB-231 cell line J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-16 Priti Paul, Ujala Gupta, Rahul Kumar, Sharon Munagalasetty, Hara Prasad Padhy, Rahul Nair, Srushti Mahajan, Indrani Maji, Mayur Aalhate, Vasundhra Bhandari, Santosh Kumar Guru, Pankaj Kumar Singh
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The solubility of H2 in NaCl brine at high pressures and high temperatures: Molecular simulation study and thermodynamic modeling J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-15 Halla Kerkache, Hai Hoang, Pierre Cézac, Guillaume Galliéro, Salaheddine Chabab
To address the energy demands of a growing population and mitigate carbon emissions, it is imperative to transition from fossil fuels to renewable energy sources. However, the intermittency of renewable energies poses a significant challenge. To address this issue, deep saline aquifers have emerged as a viable option for large-scale energy storage, particularly through hydrogen (H) storage post Power-to-Gas
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Application of density function theory (DFT) to study the microstructure property of ethyleneglycoldiacetate + 1-alcohols (C3-C8) systems from experimental point of view J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-15 Masumeh Farahani Farvazi, Hossein Iloukhani, Khatereh Khanlarzadeh
For a more discussion of non-covalent interactions of binary mixtures of ethyleneglycoldiacetate (EGDA) with 1-alcohols (C-C), the density functional theory (DFT) calculation is applied at the ωB97XD/cc-PVDZ level of theory. The adsorption and interaction energy, thermodynamic parameters, the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbital (LUMO), the reduced density
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Organic electrolytes in electrochemical supercapacitors: Applications and developments J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-15 Animesh Acharjee, Bidyut Saha
The article presents an overview of applications of organic electrolytes in electrochemical supercapacitors. Organic electrolytes with large potential range dominate the commercial market. There are some associated drawbacks with organic electrolytes such as relatively high cost, smaller specific capacitance, high resistance, greater flammability, volatility, and toxicity. To encounter these disadvantages
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Advanced analysis of the adsorption mechanism for sweet odorant on mouse and human olfactory receptors via statistical physics theory J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-15 Ismahene Ben Khemis, Fatma Aouaini, Amani Alruwaili, Salah Knani, Khouloud Saad Al-mugren, Abdelmottaleb Ben Lamine
In this work, the one layer statistical physics model (M1) was applied to more deeply comprehend the phenomenon of adsorption, which is putatively involved in the olfactory sensation of acetophenone (AP) on mouse and human olfactory receptors. On one hand, the proposed model was utilized to microscopically characterize the studied olfactory systems in order to obtain advanced stereographic and energetic
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Surface engineering of halloysite with PAMAM dendrimer via divergent and convergent synthetic routes: Quantitative and qualitative analysis J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-15 Mohammad Hassan Kanani-Jazi, Somaye Akbari, Dawid Stawski
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Probe into the volumetric properties of binary mixtures: Essence of regression-based machine learning algorithms J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-15 Anshu Sharma, Li Li, Aman Garg, Bong seop Lee
Evaluating the volumetric properties of the binary mixtures is always a cumbersome and tedious task as the volumetric properties are sensitive towards the environmental conditions. The present novel work aims to predict the volumetric properties of different binary mixtures using regression-based machine learning algorithms. Four different machine learning algorithms are employed for making the surrogate
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Probing berberine syringate-bovine serum albumin interactions by multi-spectroscopic, conductimetric, volumetric and molecular docking methods J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-15 Liuyang Hu, Zhenning Yan, Yamin Lv
In this paper, a new berberine-based salt berberine syringate ([BBR][SA]) was synthesized and [BBR][SA]-bovine serum albumin (BSA) interactions were investigated by various techniques like UV–visible absorption, fluorescence spectroscopy, Fourier transform infrared spectroscopy (FT-IR), volumetry and conductimetry. Using the experimental values of density and conductivity, the specific volume of BSA
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ρ-Substituted imine cationic surfactants as carbon steel corrosion inhibitors: Experimental and theoretical (DFT and MCs) approaches J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-14 N.M. El Basiony, M.M. Salim, A. Elaraby, Ahmed Y. Elbalaawy, Ahmed Nasser, M.A. Migahed, M. AbdEl-Raouf, Jihoon Shin, Samy M. Shaban, Dong-Hwan Kim, M.M. Azab, Mohamed A. Abo-Riya
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Inhibition of asphaltene aggregation using deep eutectic solvents: COSMO-RS calculations and experimental validation J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-14 Nikhil Kumar, Mood Mohan, Jeremy C. Smith, Blake A. Simmons, Seema Singh, Tamal Banerjee
Asphaltene precipitation/deposition adversely affects various oil and gas processes, such as oil recovery, transportation, and petroleum processing. The resulting increase in viscosity of crude oil decreases distillate yields creating unstable phase separation. Deep Eutectic Solvents (DESs) have recently gained interest as inhibitors of asphaltene aggregation. The goal of the present study is to derive
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Synthesis, DFT, molecular docking and optical nonlinear studies of a new phthalimide derivative J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-14 Hassan Naeem Hasnawi, Kawther Saleh Thanon, Qusay M.A. Hassan, Adil Muala Dhumad, H.A. Sultan, C.A. Emshary
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Innovative stearic acid-in-silicone oil (o/o) phase change material lubricating emulsions (PCMLEs): Thermo-rheological and tribological properties J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-14 C. Delgado-Sánchez, E Cortés-Triviño, A. Tenorio-Alfonso, F.J. Navarro
This paper analyses the feasibility of using novel non-aqueous stearic acid-in-silicone oil (o/o) phase change material lubricating emulsions (PCMLEs). The novel use of these dispersions with heat storage capacity for lubricating applications can be considered a new approach since they have not yet been used for such purposes. In this study, PCMLEs consist of stearic acid, with a melting point of roughly
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Silver nanoparticles modified titanium carbide MXene composite for RSM-CCD optimised chloride removal from water J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-14 Roya Moosaei, Samad Sabbaghi, Mohammad Sadegh Jafari Zadegan, Kamal Rasouli, Samaneh Ghaedi, Hamid Rajabi
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Sustainable aqueous biphasic system created using sugar-based deep eutectic solvents/ethyl lactate for the green extraction of biomolecules J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-14 Ruoxuan Li, Kun Kang, Jianbin Li, Shiwei Wang, Fangxue Hang
In recent years, the use of green solvents with efficient extraction techniques has gained considerable interest in the research community. This study proposed a novel aqueous biphasic system (ABS) consisting of a hydrophilic sugar-based deep eutectic solvent (DES) and biodegradable ethyl lactate (EL). To understand the phase behaviour of sugar-based DES-EL ABS, at 298.15 K and at an atmospheric pressure
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Removal of fluoride ions from water using MgO-based materials with special emphasis on MgO/PPy nanocomposites: A review J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-14 Nirmala Kumari Jangid, Swati Kaliraman, Agrima Singh, Anamika Srivastava, Manish Srivastava, Sapana Jadoun, Jaya Dwivedi, Navjeet Kaur
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Three kinds of apatite adsorbents prepared by co-precipitation for Pb (II) and Cd (II) removal from wastewater: performance, competitive effects and mechanisms J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Haojie Chen, Ruihao Xiao, Danlian Huang, Rui Deng, Ruijin Li, Yashi Chen, Wei Zhou
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Anions mediated electron-rich metalloporphyrin ionic framework as recyclable catalyst for conversion of urea into cyclic carbonates J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Lili Deng, Qian Su, Weilu Ding, Shuaifei Liu, Zengxi Li, Weiguo Cheng
As CO typical derivative, urea has the potential to be uniquely economical and green raw materials in generating cyclic carbonates alcoholysis. Nonetheless, the existing processes for obtaining cyclic carbonates from urea alcoholysis reaction pose considerable challenges in achieving efficient catalyst recycling. Functional organic heterogeneous compounds are emerging materials for catalysis and enhanced
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Removal of caffeine from aqueous and vacuum environments using Si12C12, Si11GeC12, Si11BC12 fullerenes: A DFT and TDDFT studies J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Wael A. Mahdi, Ahmad J. Obaidullah
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Fluid revisited: An overlook of a method for solubility measurements in supercritical fluids based on chromatography retention J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Oleg Pokrovskiy, Irina Rostovschikova, Oleg Usovich, Konstantin Ustinovich
Measuring solubility in supercritical fluid media usually represents a technical challenge since it is a highly compressible media sensitive to sampling and measuring manipulations. Several decades ago, a chromatographic method for measuring solubility in supercritical fluids was presented by Bartle based on a linear relationship between solubility and inverse retention coefficient in supercritical
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Concentrated Aqueous Solutions of Multivalent Macroions Enhance the Electrical Double Layer Capacitance and Differential Capacitance of a Planar Supercapacitor J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Gloria Namibia Moraila-Martínez, Jonathan Josué Elisea-Espinoza, Enrique González-Tovar, Guillermo Iván Guerrero-García
The electrostatic properties of the ionic cloud, or electrical double layer, neutralizing a charged electrode are relevant to improve the storage of electrical energy and the efficiency of supercapacitors and/or batteries using coulombic fluids. In this work, we study the microscopic profiles of charged particles, integrated surface charge density, and the mean electrostatic potential associated to
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Study on the key performance and stabilization mechanism of viscoelastic scCO2 foams: The formation of pseudo-gemini surfactants J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Nanxin Zheng, Jingyi Zhu, Zhaozhong Yang, Zhiqiang Jiang, Xiaogang Li, Liehui Zhang, Qi Li, Yiping Wen
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Viscosity and density of organophosphorus liquids and their aqueous solutions J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Elif Irem Senyurt, Seyed Mahmoud Arzideh, David C. Venerus, Gennady Y. Gor, Mirko Schoenitz, Edward L. Dreizin
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Spectroscopic and theoretical investigation of solvent effect on N–H∙∙∙O, N–H∙∙∙N and N–H∙∙∙π interactions in complexes of N-monosubstituted benzamides J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Branko Kordić, Dušan Dimić, Vesna Despotović, Branislav Jović
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Highly efficient separation of phenol with tetraethylammonium chloride-based deep eutectic solvents: Experiments and theoretical calculations J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Haisong Wu, Xiaoyu Li, Qiuyu Chen, Tianyu Ding, Hongqi Liu, Gangqiang Yu, Congfei Yao, Weize Wu
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Indisputable roles of different ionic liquids, deep eutectic solvents and nanomaterials in green chemistry for sustainable organic synthesis J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Arwa Sultan Alqahtani
Form past till now, green chemistry has been considered as a promising technique for the organic synthesis of materials toward environmental sustainability and economic development. The prominent duties of green chemistry are the enhancement of production efficacy and decrement of waste generation during the operation. In order to implement this process in industries, important green strategies like
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The role of amino acids in facilitating lead accumulation in microalgae: A quantitative analysis of functional group effects J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-13 Jingjing Fang, Shiyu Chen, Yaling Leng, Wen Shi, Gaoxiang Zhang, Yijie Lin, Feili Li
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Optimization of As(Ш) imprinted polymers and dynamic recognition mechanism revelation from perspective of target-monomer interaction J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-12 Xiuxiu Wu, Yuanyuan Yang, Jinyu Shen, Xiaoqiao Zhang, Zhi Zhu, Yitong Zhang, Jinyan Cai, Xin Yu, Xinyu Zhang, Fei Xu
Molecular imprinted polymers (MIPs) have been recognized as good adsorbents to detect and remove As(Ш) from environment. 2-mercaptonicoic acid (2-M), having high affinity towards HAsO, is considered as potential functional monomer of HAsO MIPs. In this work, a template-monomer binding affinity guide strategy was applied to investigate self-assembling conditions of HAsO MIPs with 2-M as functional monomer
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A predictive model and experimental validation for the compatibility of poly(xylitol succinate) with common solvents J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-12 Luis Eduardo Enriquez Fernández, Juan David Villavicencio Romero, Giovanni Rojas, Jaime Martin Franco, Ricardo Benítez Benítez
Poly(xylitol succinate) was synthesized from xylitol and succinic acid with a molar ratio ranging from 1:1 to 1:3. The produced materials were purified and characterized by infrared and mass spectrometry. Theoretical calculations of the Hansen solubility parameters were performed for two proposed models, liquid and solid polymers by using the group contribution methods of Hoftyzer-van Krevelen. While
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Unraveling the emulsifying activity of bio-based ionic liquids in the formation and stabilization of oil-in-water emulsions J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-12 Ariel A.C. Toledo Hijo, Aureliano A.D. Meirelles, Guilherme J. Maximo, Rosiane L. Cunha, Antonio J.A. Meirelles
Bio-based ionic liquids (ILs), especially those derived from fatty acids (FAs) have been considered promising compounds for the agri-food and bioproduct industries, due to their sustainable appeal, possibly low or non-toxic effect and the nutritional value of FAs. However, studies have been mainly focused on the use of ILs as greener solvents. This work investigated the application of ILs derived from
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Highly sensitive detection of promethazine hydrochloride in water and human urine using flower-like ZnO nanorods supported by GO sheets and Pt nanoparticles J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-12 Ruey-Shin Juang, Chien-Te Hsieh, Ting-An Lin
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Molecular dynamics investigation of the effect of nanostructured surfaces on flow boiling J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-12 Shanshan Miao, Guodong Xia
As a prominent limiting factor in the performance of microelectronic devices, the improvement of heat dissipation is of utmost importance. The enhancement of heat and mass transfer during boiling by nanostructured surfaces has been demonstrated in many studies. In this study, a nanoscale flow-boiling model is developed by molecular dynamics method in order to deeply investigate the microscopic mechanism
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Structure and activity of amphiphilic PEO-PPO-based polymeric micelles and gels incorporating host–guest complexes of miltefosine as novel formulations for the treatment of leishmaniasis J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-12 Zeinab Dirany, Gregory N. Smith, Carlos Aydillo, Paul Nguewa, Gustavo González-Gaitano
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The NMR relaxivity of gadolinium (III) solutions as the function of oxidation level and flake size of graphene oxide J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-12 Anna Ziyatdinova, Anna Prytkova, Vasiliy Brusko, Liliya M. Amirova, Erika Gaifullina, Rustem R. Amirov, Ayrat M. Dimiev
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Remediation of malachite-green dye from textile wastewater using biosorbent almond shell-based cellulose J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-12 Youssef Aoulad El Hadj Ali, Lamia Hejji, Nordin Ben Seddik, Abdelmonaim Azzouz, Luis Pérez-Villarejo, Mostafa Stitou, Christian Sonne
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Investigating the thermal performance of a hybrid Ag-TiO2/water nanofluid in a copper porous nanochannel: Examine the meshless molecular dynamics simulation J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-11 Yan Chen, Aliakbar Karimipour, Vieth Pham
Nanofluids have gained significant attention due to their improved heat transfer capability compared to traditional fluids, making them promising for various applications. Adding nanoparticles to the base fluid alters its thermophysical attributes, such as thermal conductivity, viscosity, and heat transfer characteristics. Understanding the thermal behavior of hybrid nanofluids in porous nanochannels
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Development, evaluation and stability mechanism of high-strength gels in high-temperature and high-salinity reservoirs J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-11 Hongbin Guo, Jijiang Ge, Longjie Li, Mingjia Liu, Wenhui Wang
The high-temperature and high-salinity environment of the reservoir present a challenge for developing high-strength gels. In this study, a combination of acrylamide/2-acrylamido-2-methylpropanesulfonic acid (AM/AMPS) and partially hydrolyzed polyacrylamide (HPAM) was crosslinked with hydroquinone (HQ) and hexamethylenetetramine (HMTA) to prepare high-strength gels suitable for high-temperature and
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Extraction of Ni and V from petroleum using ionic liquids: A promising approach J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-11 Riad Dantas Lourenço, Alexandre Minami Fioroto, Virgínia Hamer Campagnaro, Peter Licence, Luiz Sidney Longo Junior, Angerson Nogueira
Petroleum, a complex mixture of organic and inorganic compounds, undergoes extensive physical and chemical transformations over time. While hydrocarbons are considered major components of petroleum, trace elements such as Nickel (Ni) and Vanadium (V) occur in lower concentrations. These elements can adversely affect refinery catalysts, with potential environmental implications for human health. To
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Molecular interaction of human serum albumin with gemini surfactant, 1,6 bis (N,N-hexadecyl dimethyl ammonium) bromide: Influence of micelles and pH J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-11 Rachana Srivastava, Md. Sayem Alam
HSA interacted with gemini (dimeric) surfactant (16–6-16).
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Strategic development and validation of Isoquinoline-Derived inhibitors targeting ROCK1 kinase J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-11 Po Hu, Qi-Xuan Xu, Yan Wang, Jia-Hao Hua, Guang-Ming Yang, Yang Pan
Rho-associated coiled-coil containing kinases (ROCKs) have emerged as pivotal downstream effectors of small guanosine triphosphatases. In recent years, isoquinoline derivatives have garnered substantial attention as potent inhibitors of ROCK1 (RKIs). To delve deeper into their pharmacological properties and to identify potential inhibitors, we conducted an in-depth exploration of a series of RKIs derived
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Isothermal vapor–liquid equilibria of binary mixtures containing (methanol, or propan-1-ol, or water, or acetonitrile) and 1-ethyl-3-methylimidazolium thiocynate ionic liquid: Measurements and modeling J. Mol. Liq. (IF 6.0) Pub Date : 2024-03-11 Batoul Fatima Zohra Sari-Ali, Ilham Mokbel, Fabrice Mutelet, Oussama Khelidj, Jacques Jose, Indra Bahadur, Faruq Mohammad, Latifa Negadi
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