Article
Engineering, Chemical
Zhongjin He, Ben Corry
Summary: The study reveals that under electric fields, the biomimetic nanopore conducts Na+ preferentially and slows down the passage of Ca2+ by selectively binding it to the carboxylate groups. In strong electric fields, a Cl- concentration polarization layer forms on one side of the nanopore, leading to the formation of stable clusters of Cl- and Ca2+ pairs bound at the carboxylate groups, which severely hinders Cl- transport and occasionally suspends the transport of cations. These findings provide design principles and implications for the fabrication of nanoporous graphene membranes for separation applications, such as heavy metal removal from wastewater.
Article
Chemistry, Physical
Yang Xu, Qianqian Cao, Lujuan Li, Xianchao Zhang, Hui Li, Fengli Huang
Summary: We investigated the structural evolution and dynamic responses of a graphene sheet with a rectangular nanopore under nanoindentation using molecular dynamics simulations. The study found that the size and position of the pore influence fracture behavior and stress distribution, and different fracture behaviors and indentation depths were observed for different pore positions.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Yuan Gao, Weiqiang Chen, Yanming Liu, Jiangyu Wu, Hongwen Jing
Summary: The study reveals the potential of graphene kirigami (GK) as an ultra-permeable membrane for water desalination. The GK membrane demonstrates superior performance in water permeance, surpassing 103 L/m2/h/bar with complete salt rejection. The unique geometry of the kirigami structure reduces energy barrier and guides water molecules for more efficient filtration. Compared to nanoporous graphene and conventional reverse osmosis membranes, the theoretical efficiency of water permeance using GK membrane is significantly higher. Moreover, GK membranes can be mechanically deformed for practical applications.
Article
Engineering, Chemical
Zonglin Gu, Mengru Duan, Yusong Tu
Summary: The study successfully designs a RO membrane composed of fluorinated graphene nanochannels using molecular dynamics simulation, achieving high water permeation and almost complete ion rejection. The unique desalination performance of the F-GRA channels is attributed to their negatively charged surface, hydrophobicity, and low water friction, making them more promising than other nanomaterials. Additionally, calculations show that water molecules have a lower free energy barrier than ions when passing through the F-GRA channels, indicating a favorable water transport energetically.
Article
Chemistry, Physical
Zhuo Zhao, Zaichao Guo, Zhenhua Zhang, Xiaoyu Gui, Zhihao Liang, Jie Liu, Guanghua Du, Jinglai Duan, Huijun Yao
Summary: This study successfully modulated ion transport by applying gate voltage on graphene nanopores, demonstrating significant selectivity. The graphene/polyethylene terephthalate (G/PET) composite nanochannel mimicked biological ion channels and achieved selective modulation of cations and anions.
Article
Engineering, Environmental
Hanaa M. Hegab, Parashuram Kallem, Ravi P. Pandey, Mariam Ouda, Fawzi Banat, Shadi W. Hasan
Summary: Graphene and its derivative nanomaterials provide a novel approach to manipulate selective mass transport mechanisms at the sub-nanoscale level, offering features such as atomic thickness, extraordinary mechanical strength, and superior chemical stability. The creation of holey graphene, a derivative of graphene, by eliminating atoms to create pores with favorable defect features, shows potential in water purification and desalination applications.
CHEMICAL ENGINEERING JOURNAL
(2022)
Review
Chemistry, Applied
Angelo Beratto-Ramos, Jorge Dagnino-Leone, Jose Martinez-Oyanedel, Mario Aranda, Rodrigo Borquez
Summary: This study focuses on critical points in the fabrication process of Aquaporin biomimetic membranes (ABM), highlighting the need for enhanced monitoring and optimization techniques, as well as exploring new strategies for protein production, stabilization, and support affinity to advance ABM technology.
SEPARATION AND PURIFICATION REVIEWS
(2022)
Article
Chemistry, Multidisciplinary
Zhe Yuan, Ananth Govind Rajan, Guangwei He, Rahul Prasanna Misra, Michael S. Strano, Daniel Blankschtein
Summary: This study utilized a kinetic Monte Carlo algorithm to remove carbon atoms from graphene, creating a model to predict gas permeability. The research found that the total gas permeability in the nanopore ensemble is primarily controlled by large nanopores with low energy barriers for pore crossing.
Article
Engineering, Chemical
Daniel J. Johnson, Nidal Hilal
Summary: This review paper discusses the potential of graphene as a material for desalination processes and highlights its revolutionary properties in comparison to traditional materials.
Article
Chemistry, Physical
Yinsheng Yu, Xinyu Xie, Songzhen Tang
Summary: This study establishes the microstructures of pressure-driven seawater desalination based on a porous graphene membrane and investigates its desalination performance through molecular dynamics simulations. The results show that the desalination efficiency can be improved by increasing the external pressure, graphene pore diameter, and temperature.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
Qusai Ibrahim, Rokhsareh Akbarzadeh, Salem S. Gharbia, Patrick Gathura Ndungu
Summary: This research article investigates the performance of graphene membranes for water desalination using molecular dynamics simulation. The study successfully designs and optimizes graphene membranes with different pore sizes, achieving efficient water desalination.
Article
Engineering, Chemical
Yuan Gao, Zixuan Yu, Weiqiang Chen, Guangzhi Li, Suning Li, Yanming Liu
Summary: Graphene kirigami (GK) is a promising candidate for water desalination membrane due to its unique structure and excellent properties. However, the low bending stiffness and fluctuation in incision size of GK structure limit its water desalination efficiency. In this study, an oscillating electric field was used to improve the water desalination efficiency of nano-incised GK membranes through molecular dynamic simulation. The results showed that the water permeability of GK membranes can be significantly increased with the assistance of the oscillating electric field, indicating its considerable potential in the field of water separation and purification.
Article
Chemistry, Multidisciplinary
Kecheng Guan, Yuandong Jia, Yuqing Lin, Shengyao Wang, Hideto Matsuyama
Summary: This study developed chemically converted graphene using a one-step method to achieve more stable and functional nanochannels, which can exclude approximately 90% of NaCl solutes from water in a pressure-driven filtration process.
Article
Nanoscience & Nanotechnology
Haftu Gebrekiros Alemayehu, Rshan Beyene Hailu, Paulos Taddesse
Summary: Graphene oxide (GO) is a promising material for nanofiltration membranes to address the global water shortage. However, the stability of GO membrane in water and its long-term operation remains unresolved. In this study, an ultrathin GO membrane was fabricated on a nylon substrate within 5 min using vacuum filtration, and drying at 70 degrees C improved the stability and performance of the membrane.
Article
Chemistry, Physical
Vahid Mortazavi, Ali Moosavi, Ali Nouri-Borujerdi
Summary: This research evaluates water desalination by charged multilayer graphene using molecular dynamics simulations and investigates the influence of electric charge amount and geometric parameters. It finds that distributing the electric charge appropriately on the carbon atoms around the pores of graphene enhances water flow rate and salt rejection efficiency, while increasing the interlayer distance diminishes the effect of electric charge on water flux.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Pharmacology & Pharmacy
Jiachen Li, Shibo Ying, Hao Ren, Junhao Dai, Li Zhang, Lijun Liang, Qi Wang, Qiying Shen, Jia-Wei Shen
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2020)
Article
Chemistry, Physical
Hao Ren, Xin Shen, Junhao Dai, Guoteng Peng, Lijun Liang, Jia-Wei Shen, Li Zhang
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Chemistry, Multidisciplinary
Zhe Kong, Pengzhen Zhang, Jiangxing Chen, Hanxing Zhou, Xuanchao Ma, Hongbo Wang, Jia-Wei Shen, Li-Jun Liang
Summary: The study demonstrates that GQDs of different shapes can translocate through lipid membranes within nanoseconds and tend to stabilize in the middle of the cell membrane. Additionally, GQDs do not induce notable damage to the cell membrane, indicating their potential as biomedical materials.
Article
Chemistry, Physical
Jiachen Li, Hao Chen, Shenxin Liu, Zhengzhong Kang, Lisha Yu, Lijun Liang, Jia-Wei Shen, Yingchun Liu, Jie Fan, Qi Wang
Summary: The study shows that on the surface of CaA zeolite, the FVa light chain C2 domain behaves differently than on natural PS membranes, and can affect the double-foot adsorption state by adjusting surface charge density, resulting in higher cofactor activity for FVa.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Chen Chen, Fang Huang, Lingjie Jia, Li Zhang, Eryu Chen, Lijun Liang, Zhe Kong, Xinping Wang, Wei Zhang, Jia-Wei Shen
Summary: This study investigates the effect of interlayer spacing and hydrophilicity on the desalination performance of multilayer graphene-based membranes. It was found that water flux increased with decreasing hydrophilicity, and rejection rate was mainly determined by the effective distance of interlayer spacing.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Hanxing Zhou, Zhe-Xing Xie, Lijun Liang, Pengzhen Zhang, Xuanchao Ma, Zhe Kong, Jia-Wei Shen, Wei Hu
Summary: The research shows that the vertical adsorption of double-strand DNA on the MoSe2 surface is favored through terminal bases, with the main driving force being van der Waals force. Additionally, the length and base sequence of ds-DNA do not affect its selection of vertically adsorbed orientation on the MoSe2 surface, and the ds-DNA structure remains stable after adsorption.
Article
Biochemistry & Molecular Biology
Lijun Liang, Zhisen Zhang, Hongbo Wang, Jia-Wei Shen, Zhe Kong
Summary: Through more than 40 conductance events from microsecond molecular dynamics simulation, soft knock-on ion permeation mediated by water molecules in sodium channels was observed and confirmed. The change of average distance between four oxygen atoms in Glu177-Glu177 was found to play a crucial role in Na+ ion permeation. Exploration of the ionic conductance mechanism may guide the design of ion channel targeted drugs.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Chemistry, Physical
Junhao Dai, Junli Sun, Lushuang Xu, Yixin Lu, Xiaoyue Xu, Quan Hu, Lijun Liang, Li Zhang, Tian Xie, Jia-Wei Shen
Summary: In this study, molecular dynamics simulation was used to investigate the translocation process of the anticancer drug methotrexate (MTX) through carbon nanotube (CNT) nanochannels embedded in cell membranes. The size of the nanochannels and the intensity of applied electric fields were found to co-regulate the translocation behavior and dynamics of MTX. These findings have important implications for the design and application of biomimetic nanochannels and drug delivery systems.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Pharmacology & Pharmacy
Lushuang Xu, Yue Sun, Yue Li, Junli Sun, Yong Guo, Qiying Shen, Qiaolin Wei, Jia-Wei Shen
Summary: Disulfiram (DSF), an FDA-approved drug for alcoholism, has shown antitumor activity, particularly when combined with certain antitumor drugs. It acts as a multidrug resistance (MDR) modulator and forms a complex with copper ions (Cu2+) with antitumor activity. The use of DSF for synergistic targeted drug delivery in cancer treatment has attracted attention in the biomedical field. This review summarizes synergistic delivery systems using DSF and discusses the limitations and future directions in tumor therapy.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2022)
Article
Chemistry, Physical
Jun Lan, Yiran Peng, Lijun Liang, Xing Duan, Zhe Kong, Li Zhang, Jia-Wei Shen
Summary: This study investigated the interactions between proteins with different secondary structures and a planar heterojunction using molecular dynamics simulations. The results showed that proteins can be stably adsorbed on the heterojunction, with a preference for the hBN region. The secondary structure of proteins had different effects on the adsorption and structural changes, and the initial orientation also played a role. The adsorption was primarily driven by van der Waals and hydrophobic interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Junhui Yao, Chen Chen, Jing Zhang, Li Zhang, Wei Zhang, Jia-Wei Shen, Lijun Liang
Summary: This manuscript investigates the effect of charge distribution in MoS2 nanosheets on the desalination performance of the lamellar MoS2 membrane using molecular dynamics simulation. The results suggest that the model considering the atomic charge describes the transport behavior of salt solution in the membranes better and the water flux passing through the membrane is less influenced by the atomic charges in the MoS2 nanosheet.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Biomaterials
Qiying Shen, Quan Hu, Ting Tang, Xiaoying Ying, Gaofeng Shu, Jiawei Shen, Chong Teng, Yongzhong Du
Summary: This study developed a novel strategy for effective treatment of rheumatoid arthritis (RA) by using an ICAM-1-modified drug carrier to enhance the therapeutic effect of tofacitinib (TOF) and combining it with microwave hyperthermia (MH). The drug carrier specifically distributed into the inflamed joints of RA mice, and it could rapidly release the drug under thermal conditions. The combination of the drug carrier and MH resulted in a significantly enhanced anti-rheumatic activity.
BIOMATERIALS ADVANCES
(2022)
Article
Materials Science, Multidisciplinary
Peng-Zhen Zhang, Fang-Fang Jiao, Zhe-Xing Xie, Zhe Kong, Wei Hu, Jia-Wei Shen, Li-Jun Liang
Summary: In this study, the mechanism of phospholipid extraction from cell membranes using graphene quantum dots (GQDs) and graphene oxide quantum dots (GOQDs) was investigated through molecular dynamics (MD) simulations. The simulations showed that GQDs can rapidly extract phospholipid molecules from the cell membrane, while GOQDs have weaker extraction ability due to the presence of hydrophilic hydroxyl groups.
MATERIALS ADVANCES
(2022)
Review
Chemistry, Multidisciplinary
Lijun Liang, Xiangming Peng, Fangfang Sun, Zhe Kong, Jia-Wei Shen
Summary: This review explores the biosafety of graphene quantum dots (GQDs) through experiments and simulations, providing detailed explanations of the findings. By analyzing both experimental and simulated results, the study discusses trends towards improved biosafety of GQDs in future research.
NANOSCALE ADVANCES
(2021)
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)