Article
Chemistry, Physical
Jiaxiang Liu, Xiaohui Liu, Wenquan Tao, Zhuo Li, Hui Xu
Summary: In this study, ultrathin 2D covalent organic frameworks (COFs) membranes with high water permeability and salt rejection were proposed for water desalination. Molecular dynamics simulations were conducted to investigate the influence of membrane layer number on the desalination performance. The results suggest that COF membranes with triazine units may be promising for desalination applications.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Yechan Noh, N. R. Aluru
Summary: Research shows that significant deformation and fluctuation in 2D membranes enhance water permeability while slightly decreasing salt rejection rate. Simulations on harmonically vibrating membranes can increase permeance significantly.
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
Feng Zhou, Jaewoo Lee, Rong Wang, Haibin Su
Summary: In this study, the desalination performance of a 2D porous nanosheet prepared by the assembly of CB[6] was investigated using MD simulation. The results showed that the nanosheet exhibited extremely high water permeance and effective salt rejection. The study also discussed the potential of using a better cucurbituril homologue based on quantum mechanics calculations to prepare a next-generation desalination membrane.
Article
Engineering, Chemical
Xinyao Ma, Xiaohong Zhu, Changxiong Huang, Jun Fan
Summary: This study evaluated the desalination performance of Ti3C2TX nanoslits using molecular dynamics methods, and discussed the factors influencing their performance, including the termination group, slit width, temperature, pressure, and thickness. Simulation results showed that MXene nanoslit exhibits excellent desalination performance due to its charge features. The increase of slit width, temperature, and pressure all promote water permeance but deteriorate ion rejection performance, while the termination groups can mediate the tradeoff between water flux and ion rejection rate. Increasing MXene layer number effectively improves the desalination performance by considering both water flux and ion rejection performance. This work provides valuable suggestions for the design of water desalination membranes with exceptional performance by manipulating the electrostatic properties of membranes.
Article
Engineering, Chemical
Xinyao Ma, Xiaohong Zhu, Changxiong Huang, Jun Fan
Summary: The effects of termination group of MXene membrane on its water desalination performance were investigated using molecular dynamics simulation. The simulation results showed that the surface charge features and hydrogen bond interactions significantly influenced the interactions between termination group and water. The water permeability through MXene channel with different surface terminations followed the order of F > O > OH, and the charge nature of surface terminations played a vital role in their interactions with ions.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Lei Wang, Panpan Zhang, Kaikai Chen, Junchao Dong, Feng Luo, Qinglin Huang, Zhixia Sun, Xiaoqin Zou, Guangshan Zhu
Summary: A molecular-design strategy is developed to synthesize rigid and open porous aromatic framework (PAF) membranes for efficient water desalination. The synthesized PAF membranes exhibit unique structures with connected pores, enabling effective differentiation of water and salt. The fabricated membranes show high water permeation and effective rejection of sodium cations, surpassing currently available membrane materials. The PAF-98-E membrane is capable of rejecting various cations in real seawater, holding great promise in practical water desalination application.
SCIENCE CHINA-MATERIALS
(2022)
Article
Chemistry, Physical
Hu Qiu, Wen Zhao, Wanqi Zhou, Wanlin Guo
Summary: The research shows that edges of a two-dimensional bilayer hexagonal ice adsorbed on solid surfaces undergo premelting, forming quasi-liquid bands, similar to the quasi-liquid layer on the surface of three-dimensional ice. This adds a new perspective to understanding the phenomenon of premelting.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
P. Rajasekhar Reddy, Amit Kumar, K. Anki Reddy
Summary: This study investigates the potential of cation-intercalated graphene oxide (GO) membranes for boron removal via molecular dynamics simulations. The study reveals that GO membranes effectively reject borate ions due to electrostatic repulsion, with K+ ion intercalated GO membranes showing higher rejection than Mg2+ ion intercalated GO membranes. The presence of oxygen-containing functional groups on the GO membrane affects boron rejection. Furthermore, Mg2+ ion intercalated GO membranes exhibit higher water permeance, excellent Na+ rejection, and poor Cl- rejection compared to K+ ion intercalated GO membranes.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Yechan Noh, Narayana R. Aluru
Summary: Ion transport is crucial for cell proliferation, energy conversion, and homeostasis in living systems. This mechanism has inspired various nanofluidic applications, such as electricity harvesting, molecular sensors, and molecular separation. Through extensive molecular dynamics simulations, we investigated ion conduction across flexible 2D nanoporous membranes and found that the microscopic fluctuations of these membranes significantly increase ion conductance. Our analysis revealed that when the membrane fluctuated within a specific frequency range, the ion hydration was destabilized, leading to improved ion conduction. The dynamic coupling between the fluctuating membrane and ions plays a crucial role in ion conduction across 2D nanoporous membranes.
Article
Engineering, Chemical
Rasoul Rahimnia, Majid Pakizeh
Summary: The non-solvent induced phase separation (NIPS) method was used to prepare PPO/PS blend flat-sheet porous membranes, which were then tested in a DCMD experimental set-up. The prepared membranes were characterized and their performance was evaluated in terms of permeate flux, rejection rate, and anti-fouling and anti-scaling properties. The results showed that increasing the feed temperature and maintaining the permeate temperature constant resulted in increased permeate flux. The membranes exhibited high rejection rates in all DCMD tests, and their anti-scaling and anti-fouling properties were also demonstrated.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
William Toh, Elisa Yun Mei Ang, Teng Yong Ng, Rongming Lin, Zishun Liu
Summary: A double-layer graphene slit membrane is proposed as a solution to reduce fouling caused by nanoplastic particles in graphene membranes. Molecular dynamics simulations show that the addition of a secondary membrane significantly reduces fouling and improves permeability.
ACS APPLIED MATERIALS & 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
Materials Science, Multidisciplinary
Wenlu Liu, Libin Yang, Liyang Feng, Bo Liu
Summary: This study investigates the performance of carbon honeycomb (CHC) nanostructure in seawater desalination through reverse osmosis using molecular dynamics simulations. The results show a remarkably high water permeation rate and complete ion rejection. Increasing the pore size of CHC can further increase the permeation rate, while slightly reducing the rejection rate. The resistance to water transport across the membrane is dominated by the resistance at the pore entrance.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Engineering, Environmental
Shania Sharif, Khuram Shahzad Ahmad, Faisal Rehman, Zubeda Bhatti, Khalid Hussain Thebo
Summary: Membrane-based technology has gained significant interest for its potential applications in water purification and desalination, with two-dimensional graphene oxide (GO) and its derivatives being considered the most suitable material for membrane technology due to their exceptional properties. Challenges and future directions for such membranes will be discussed in detail.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(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)