Article
Multidisciplinary Sciences
Xinda You, Ke Xiao, Hong Wu, Yafei Li, Runlai Li, Jinqiu Yuan, Runnan Zhang, Zhiming Zhang, Xu Liang, Jianliang Shen, Zhongyi Jiang
Summary: The study introduces an electrostatic-modulated interfacial polymerization (eIP) technique for producing ultra-permselective polyamide membranes via super-charged phosphate-rich substrates. This approach results in thin, highly cross-linked membranes with superior water permeance and ionic selectivity, showing potential for creating advanced membranes from various materials.
Article
Thermodynamics
Timing Fang, Chunlei Wei, Xiangshuai Meng, Guohui Zhou, Xiaomin Liu
Summary: The behavioral processes of gas separation and transfer in homogeneous and biphasic cellulose/ionic liquid membranes have been studied using molecular dynamics simulations. Structural homogeneity is the main criterion for separation. It is revealed that solvent homogeneity affects gas separation at the molecular level, which may enhance the creation and design of two-dimensional materials in the future.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Engineering, Chemical
Haozhen Dou, Mi Xu, Leixin Yang, Baoyu Wang, Aiping Yu, Luhong Zhang, Zhongwei Chen, Zhongyi Jiang
Summary: Zwitterionic deep eutectic solvent membranes (ZDESMs) are novel membranes used for ethylene/ethane separation. These membranes possess structural nano-heterogeneity with discrete zwitterionic nanodomains and interconnected carrier channels, providing flexibility in regulating carrier distribution and enhancing carrier activity and stability. ZDESMs exhibit high ethylene permeability, ethylene/ethane selectivity, and long-term stability, outperforming most state-of-the-art separation membranes. This research expands the membrane family and offers valuable guidance for developing advanced membranes in energy-intensive gas separations.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Multidisciplinary Sciences
Ziman Chen, Dong Yan, Liang Ma, Yahui Zhang, Jingyan Zhang, Hui Li, Rebecca Khoo, Jian Zhang, Frantisek Svec, Yongqin Lv, Tianwei Tan
Summary: The study synthesized specific MOFs with reactive double bonds and successfully carried out copolymerization, enhancing the interfacial adhesion between MOFs and polymers. This led to the preparation of mixed matrix membranes capable of efficiently separating CO2, providing a new approach to saving energy and addressing environmental issues.
Review
Chemistry, Multidisciplinary
Zhe Yuan, Guangwei He, Sylvia Xin Li, Rahul Prasanna Misra, Michael S. Strano, Daniel Blankschtein
Summary: This article discusses recent modeling and experimental advances in nanoporous atomically thin membranes for gas separations. It highlights the advantages and challenges involved, as well as proposes future directions for development.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Caijiao Yu, Xixi Cen, De Ao, Zhihua Qiao, Chongli Zhong
Summary: In this study, TFCMMs with ultrahigh MOF loading and dense membrane structure were prepared using polymer-template MOFs induction secondary interfacial polymerization. The membranes showed high gas selectivity and permeance, making them suitable for methane purification.
APPLIED SURFACE SCIENCE
(2023)
Article
Engineering, Chemical
Xiaocui Han, Liyuan Chen, Tianjiao Wang, Haibo Zhang, Jinhui Pang, Zhenhua Jiang
Summary: A series of PIM-EN-x polymers based on spirodifluoranthene (EN) were prepared to improve gas separation performance by increasing gas permeability without sacrificing selectivity. These polymers showed outstanding thermal stability and high BET surface area, with CO2 permeability surpassing previous upper bounds.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Chemistry, Physical
Timing Fang, Xiangshuai Meng, Guohui Zhou, Kun Jiang, Xiaomin Liu
Summary: Based on molecular dynamic simulation, this study investigated the mechanism of gas separation and transfer in SILMs. The study found that functional groups indirectly affected the presence and selectivity of CO2 in separation systems, as well as controlled the distribution of ionic liquids. Increasing the width of nanoslits reduced the impact of functional groups on the migration of gas molecules, while the complex structure within the liquid membrane, aided by the addition of graphene nanosheets, contributed to the stable existence of CO2. This study highlights the impact of flexibility on gas separation at a molecular level, which could optimize the development of 2D materials.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Aotong Gao, Xueru Yan, Shenzhen Cong, Xiaoyan Wang, Hefang Liu, Zhi Wang, Xinlei Liu
Summary: Researchers have developed a 50 nm thick benzimidazole-linked polymer (BILP) membrane with H2-selective channels based on the controllable formation of benzimidazole rings and precise manipulation of spacing among polymer chains. The highly-selective BILP membranes exhibit H2/CO2 selectivity of up to 56.3 (with a corresponding H2 permeance of 127 GPU). Highly-permeable BILP membranes deliver H2 permeance up to 439 GPU (with a corresponding selectivity of 28.5), surpassing the upper bounds of traditional polymer membranes. The membranes also demonstrate outstanding thermal (e.g. 300 degrees C) and pressure resistance.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Engineering, Chemical
Niping Ma, Ke Xu, Jianhua Guo, Ning Wei, Junxia Yan
Summary: Molecular dynamics simulations were used to explore the sizes and distributions of nanopore/channels in graphene oxide (GO) membranes and the relationship between GO flakes size and membrane thickness. It was found that the size of GO flakes affects the distribution of nanopore sizes in GO membranes, but does not significantly impact the total nanopore area in membranes with the same thickness. The study also confirmed that the total nanopore area of GO membranes decreases exponentially as the membrane thickness increases. A columnar-array substrate model was developed to create customized GO membranes for specific filtration functions. These findings provide insights into the design of functional membranes for energy and environmental applications, and offer guidance for the practical application of GO membranes in separation and filtration.
Article
Engineering, Chemical
Bin Wang, Weijie Huang, Yancai Zhu, Rongfei Zhou, Weihong Xing
Summary: Ultra-permeable SAPO-34 membranes with uniform thickness were successfully fabricated using diluted mother liquids. The membranes exhibited excellent separation performance and showed potential for large-scale production.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Engineering, Chemical
Cuihua Ma, Qinghua Li, Zhi Wang, Min Gao, Jixiao Wang, Xingzhong Cao
Summary: High-performance thin-film composite (TFC) membranes were prepared by interfacial polymerization, which exhibited remarkable improvement in gas separation performance due to the introduction of rigid and contorted structures.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Engineering, Chemical
Yan Liu, Wei Xie, Shuang Liang, Xingxun Li, Yanfang Fan, Shuangjiang Luo
Summary: Adjusting the functionality of fillers and polyimides enables precise control of membrane interfacial bonding behavior, resulting in a high-performance mixed matrix membrane with tunable separation performance.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Yunpan Ying, Shing Bo Peh, Hao Yang, Ziqi Yang, Dan Zhao
Summary: This study presents a multi-interfacial engineering strategy by direct layer-by-layer interfacial reaction of two COFs with different pore sizes on a relatively large-pore COF film, achieving high permeance and selectivity for H-2 separation. The fabricated ultrathin COF membrane shows promise for high-performance membrane candidates and provides insights into interfacial engineering and pore engineering manipulation for other COFs, porous polymers, and their membranes.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Dongxu Zhang, Zhiqian Jia, Shengping Zhang, Dandan Hou, Jianjun Wang, Ye Liu, Xiao Han, Bart van der Bruggen, Luda Wang
Summary: Inspired by the composite structure of cell membranes and cell walls, a fiber-reinforced large-area atomically thin nanoporous graphene membrane with enhanced mechanical strength and stability is designed, exhibiting superior gas permeance and low water vapor transportation rate.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Physics, Condensed Matter
L. A. Baptista, R. C. Dutta, M. Sevilla, M. Heidari, R. Potestio, K. Kremer, R. Cortes-Huerto
Summary: The Hamiltonian adaptive resolution simulation method allows for simulating coexisting atomistic and ideal gas representations of a physical system. By enforcing a reference density with external one-body forces and verifying the equivalence between H-AdResS and density functional theory, the method's compatibility with Hamiltonian description is confirmed. The convergence and accuracy of the results in assessing various model parameters further demonstrate the method's robustness and capabilities.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Ravi C. Dutta, Christian C. Zuluaga-Bedoya, Suresh K. Bhatia
Summary: Fluid transport in finite-sized nanoporous materials is significantly affected by apparent interfacial barriers, where transport coefficients are non-uniform and increase with distance from the external surface, approaching the bulk system value far from the surface. The attenuation of transport occurs in a finite entrance region due to the fluid momentum decorrelation, which has remarkable effects on membrane selectivity.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Biochemistry & Molecular Biology
Manh-Tuan Vu, Gloria M. Monsalve-Bravo, Rijia Lin, Mengran Li, Suresh K. Bhatia, Simon Smart
Summary: The study proposes an efficient approach to improve the polymer/filler interfacial interaction in CO2/N-2 separation membranes by decorating the surface of ND with PEI. The introduction of PEI reduces the agglomeration of ND in the polymer matrix, which is evidenced by FIB-SEM observation.
Article
Nanoscience & Nanotechnology
Christian C. Zuluaga-Bedoya, Ravi C. Dutta, Suresh K. Bhatia
Summary: The study conducted simulations using ideal nanosheets and found that transport resistance is mainly distributed within the solid, unaffected by interfacial effects. It also revealed the presence of an internal entry region in nanomaterials, where incomplete decorrelation leads to a decrease in internal transport coefficient.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Correction
Chemistry, Physical
Ravi C. Dutta, Christian C. Zuluaga-Bedoya, Suresh K. Bhatia
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Thermodynamics
Luke Henderson, Pradeep Shukla, Victor Rudolph, Suresh K. Bhatia
Summary: A 2-D population balance model with internal variables of carbon mass and surface sites was developed to study soot formation during hydrocarbon decomposition reactions. The model accurately predicts the size and composition distribution of soot particles under various conditions, which was confirmed by experimental data.
COMBUSTION AND FLAME
(2022)
Article
Chemistry, Physical
Qinglan Zhao, Yian Wang, Shangqian Zhu, Ernest P. Delmo, Yingdan Cui, Ting Lin, Ravi C. Dutta, Jiadong Li, Fei Xiao, Tiehuai Li, Yinuo Wang, Juhee Jang, Qiliang Wei, Guangyu Chen, Minhua Shao
Summary: Metal molecular complexes with well-defined active centers and easily tailorable structures, such as copper salphen-based complexes, show promise as electrocatalysts for CO2 reduction. The optimized electronic structure of the copper active center is crucial for achieving good CO2 reduction performance. The introduction of fluorine at the 3,3'-position of copper salphen significantly enhances the CO2 electrolytic activity and yields a higher Faradaic efficiency for methane production.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Suresh K. Bhatia, Ravi C. Dutta
Summary: Interfacial resistance is a major obstacle for transport in nanomaterials and membranes, especially when the system size is reduced. However, the mechanism behind this resistance and its prediction still remain unclear. In this study, a kinetic theory-based approach is developed to explain low-density transport in finite nanopores, revealing the relationship between interfacial resistance and the entry region of developing flow. It is found that the enhanced influence of short molecular trajectories in this region reduces the local transport coefficient, leading to interfacial resistance. The application of this approach to H2 transport in carbon nanotubes shows the increase in apparent interfacial resistance with decreasing nanotube diameter and increasing fluid-solid interaction strength.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Electrochemistry
Ravi C. Dutta, Suresh K. Bhatia
Summary: Water-in-salt electrolyte (WISE) systems have the potential for high performance and affordable energy storage devices such as batteries and supercapacitors. The structure and ion dynamics in these systems are different from aqueous electrolytes and poorly understood. Molecular dynamics simulations were used to investigate the structure and ion dynamics of WISE materials with pure and eutectic mixtures of Li-NTF2 and Li-MM3411 salts at various concentrations. The simulations revealed the existence of small water clusters, and the binding of water molecules to cations and anions at high salt concentrations. Li ions display different solvation environments depending on the salt and its concentration. The results suggest a solvent-assisted Li-ion diffusion mechanism in WISE systems. Adding a small amount of another salt can regulate the cation transport number and optimize the salt concentration for high apparent transference number and ionic conductivity.
ELECTROCHIMICA ACTA
(2023)
Article
Chemistry, Physical
Matthew M. Kratzer, Suresh K. Bhatia, Alexander Y. Klimenko
Summary: In gas transport systems of the nanoscale, fluid-surface interactions dominate the flow state evolution. The added effective resistance induced by the non-equilibrium entrance region becomes significant, leading to the breakdown of classical effusion models. This study develops a stochastic model of interfacial resistance and applies it to analyze gas flow through long nanotubes, demonstrating the presence of non-equilibrium effects within current manufacturing capabilities and discussing gas separation in carbon nanotube arrays.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Christian C. Zuluaga-Bedoya, Suresh K. Bhatia
Summary: Nanoscale systems, such as hierarchical nanoporous materials, nanosheets, and ultrathin membranes, are being increasingly explored for their potential in reducing transport resistance. However, the analysis of finite-size systems often overlooks the effects of end effects and framework flexibility, leading to a lack of understanding in their gas transport limitations. This study evaluates the limitations in finite zeolite/MOF nanosheets and uncovers the specific effects of framework flexibility, including vibrating window, thermal, and finite-size effects. The results highlight the importance of considering framework flexibility in realistic nanomembrane design for improved separation performance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Hamidreza Ramezani, Ianis Ellien, Zineb El Oufir, Nathalie Mathieu, Sandrine Delpeux, Suresh K. Bhatia
Summary: Motivated by the importance of caffeine removal from wastewater, this study investigates the clustering and adsorption of caffeine in activated carbon using Molecular Dynamics and Grand Canonical Monte Carlo simulations. The results are validated by experiments and reveal similar clustering mechanisms in large pores as well as high caffeine concentrations in water. The study also uncovers the strong interaction between caffeine and water, and the presence of caffeine dimers and more complex forms in the activated carbon.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Engineering, Chemical
Gloria M. Monsalve-Bravo, Ravi C. Dutta, Christian C. Zuluaga-Bedoya, Matthew P. Adams, Simon Smart, Muxina Konarova, Suresh K. Bhatia
Summary: Investigation of mixed-gas sorption is crucial for the design and optimization of membrane-based processes. Existing sorption models often deviate from observed mixture data, and parameter uncertainty is often ignored. This study uses Bayesian Inference to estimate probability distributions for sorption models' parameters, providing statistically meaningful mixture sorption forecasts that consider parameter uncertainty. Molecular sorption simulations are conducted to demonstrate the benefits of this technique for uncertainty quantification and propagation in membrane applications.
JOURNAL OF MEMBRANE SCIENCE
(2024)
Article
Chemistry, Physical
B. P. Akhouri, R. Perween, J. R. Solana
Summary: Monte Carlo simulations are used to obtain the equation of state and internal energy of fluids with Mie n-m potentials, and its performance is tested against a third order perturbation theory. The theory is then applied to tune the potentials for real fluids and achieve accurate fit with experimental data.
MOLECULAR SIMULATION
(2024)
Article
Chemistry, Physical
Malaisamy Veerapandian, Nagarajan Hemavathy, Alagesan Karthika, Jayaraman Manikandan, Umashankar Vetrivel, Jeyaraman Jeyakanthan
Summary: This study investigates the conformational stability and flexibility of SpeB enzyme and its interactions with substrate. The research finds that neutral pH 7 and alkaline pH 11 are the optimal conditions for stable binding between SpeB and substrate.
MOLECULAR SIMULATION
(2024)
Article
Chemistry, Physical
Maipelo Nyepetsi, Olayinka A. Oyetunji, Foster Mbaiwa
Summary: Biodiesel, a potential alternative to fossil-based fuels, has limitations such as high viscosity, pour point, and cloud point. This study used ReaxFF molecular dynamics to investigate the decarboxylation of methyl palmitate using different catalysts. The presence of alpha-NiMoO4 and beta-NiMoO4 accelerated the reactions and resulted in higher quantities of stable products. Ni3Mo catalyst showed an initial rapid formation of products followed by a decrease. All reactions followed first-order kinetics, and the catalysts reduced the activation energies.
MOLECULAR SIMULATION
(2024)