Article
Engineering, Chemical
Albert X. Wu, Sharon Lin, Katherine Mizrahi Rodriguez, Francesco M. Benedetti, Taigyu Joo, Aristotle F. Grosz, Kayla R. Storme, Naksha Roy, Duha Syar, Zachary P. Smith
Summary: This study critically examined and updated Bondi's group contribution method for calculating van der Waals volume in structural groups of microporous polymers. By implementing recommendations, an updated list of VW values was created, leading to a significant increase in estimated FFV values. This provides new insights into understanding the role of free volume in the separation performance of linear microporous polymers.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Zhongyun Liu, Wulin Qiu, William J. Koros
Summary: This study investigates the structure evolution of CMS membranes during physical aging using a combined dual-mode sorption and transport model, revealing that aging primarily affects diffusion and leads to changes in pore structure and performance. These insights offer strategies for controlling physical aging and tuning the separation performance of CMS membranes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Qian Wang, Zhu Meng, Juntao Li, Shuming Peng, Zhonghua Xiang
Summary: In this study, a stable covalent organic polymer, COP-14, is proposed as a promising material for Xe/Kr separation. COP-14 is able to successfully separate low concentration Xe and Kr, and has a higher retention volume compared to benchmark active carbon. The good performance of COP-14 is attributed to its rich nitrogen sites and suitable pore size for xenon molecules.
GREEN ENERGY & ENVIRONMENT
(2022)
Article
Chemistry, Multidisciplinary
Wen He, Jingcheng Du, Linghao Liu, Qian Sun, Ziye Song, Ji Ma, Dong Cao, Weiwang Lim, Shabi Ul Hassan, Jiangtao Liu
Summary: Graphene oxide (GO) tuned polyimide carbon molecular sieve (CMS) membranes were prepared by carbonization, showing high permeability, selectivity, and stability. The gas sorption capability increased with the carbonization temperature, creating more micropores under higher temperatures under GO guidance. GO guidance and subsequent carbonization enhanced H-2 permeability and selectivity, surpassing state-of-the-art materials. The CMS membranes transitioned from a polymeric structure to a denser graphite structure with increasing carbonization temperature, achieving ultrahigh selectivities for various gas pairs while maintaining moderate H-2 gas permeabilities.
Article
Chemistry, Multidisciplinary
Jie Chen, Mariagiulia Longo, Alessio Fuoco, Elisa Esposito, Marcello Monteleone, Bibiana Comesana Gandara, Johannes Carolus Jansen, Neil B. McKeown
Summary: Dibenzomethanopentacene (DBMP) is a useful component for making Polymers of Intrinsic Microporosity (PIMs), which can be used to create efficient gas separation membranes. Compared to the archetypal PIM-1, DBMP incorporation enhances both gas permeability and ideal selectivity. Long-term studies show that DBMP-containing PIMs have less reduction in gas permeabilities during aging, making them attractive for fabricating membranes for efficient gas separations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(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
Engineering, Chemical
Guolong Huo, Zhiyong Guo, Zhiguang Zhang, Xiaowei Zhou, Junhao Xin, Yuchen Zhang, Shuanyan Kang, Yanqin Yang, Nanwen Li
Summary: Fine-tuning of the physical stacking structure by stretching processing improves the aging resistance and gas separation performance of microporous polyimide membranes. The stretched membranes show improved mechanical and thermal stability, as well as higher gas perm-selectivity and better gas permeability retention rate after aging.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Engineering, Chemical
Zhili Cai, Yitao Liu, Can Wang, Wei Xie, Yang Jiao, Linglong Shan, Peiyuan Gao, Haitao Wang, Shuangjiang Luo
Summary: Polymers of intrinsic microporosity with unique and tunable structures are suitable for efficient gas separation and have potential applications.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Engineering, Chemical
Ana R. Nabais, Sadia Ahmed, Muhammad Younis, Jin-Xiu Zhou, Joao R. Pereira, Filomena Freitas, David Mecerreyes, Joao G. Crespo, Mu-Hua Huang, Luisa A. Neves, Liliana C. Tome
Summary: In this study, a new type of mixed matrix iongel membrane, composed entirely of organic materials, was fabricated by combining ionic liquids (ILs) and porous organic polymers (POPs). The resulting membranes exhibited improved gas separation performance and ideal selectivity, making them promising for CO2 separation processes.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Polymer Science
Zhenhua Niu, Yuanyuan Wang, Yangyang Dai, Suyue Zhong, Jinyun Li, Peng Mu, Jian Li
Summary: Membrane separation technology is an effective method for CO2 reduction, saving 90% of energy consumption. However, the CO2 separation performance of gas separation membranes is limited by the trade-off between permeance and selectivity. In this study, g-C3N4-GO/Pebax-1657 mixed matric membranes were prepared by combining graphene oxide (GO) nanosheets with g-C3N4 nanosheets as composite fillers. The prepared membrane exhibited excellent thermal stability and mechanical properties, and showed superior CO2 separation performance.
Article
Polymer Science
Wenwen Zhao, Wenqiang Ma, Shuangping Xu, Xintian Wang, Hongge Jia, Jingyu Xu, Mingyu Zhang, Yanqing Qu, Jiao Liu
Summary: Oxygen/nitrogen (O2/N2) permselective membranes have wide applications in various industries and medical fields. This study successfully designed and synthesized a soluble imide-bridged polypentamethyltrisiloxane (IBPPMS) membrane with high oxygen permeability and excellent thermal resistance, surpassing the 2008 Roberson upper bound.
Article
Engineering, Chemical
Faiz Almansour, Monica Alberto, Rupesh S. Bhavsar, Xiaolei Fan, Peter M. Budd, Patricia Gorgojo
Summary: Physical aging is a major obstacle for the commercialization of PIM-1 membranes for gas separation applications. A regeneration method using alcohol vapors was developed to recover permeability of aged PIM-1 membranes, showing that an 8-hour methanol vapor treatment was sufficient to recover the original gas permeability.
FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING
(2021)
Article
Materials Science, Multidisciplinary
Qian Liu, Junjie Liu, Peiyu Jia, Tian Yu, Ning Qi, Wei Zhou, Nanwen Li, Zhiquan Chen
Summary: In this study, poly(benzoxazole-co-imide) membranes were synthesized through thermal rearrangement reaction. The free volume structure of the membranes was modified by incorporating different types and proportions of rearrangeable and non-rearrangeable diamines. The results showed that the free volume structure had a decisive effect on gas transport and selectivity, with high free volume leading to exceptional H-2/CH4 separation performance.
ACS APPLIED POLYMER MATERIALS
(2023)
Article
Engineering, Chemical
William J. Box, Zihan Huang, Ruilan Guo, Michele Galizia
Summary: This paper investigates the effect of configurational free volume on condensable vapor transport in polymers, providing fundamental structure-property correlations. The study suggests that in TPBO, both alcohol sorption and diffusion are size-controlled, potentially allowing for easier tuning of selectivity for highly selective separations.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Engineering, Chemical
Jingfa Zhang, Yongchao Sun, Fangxu Fan, Qizheng Zhao, Gaohong He, Canghai Ma
Summary: This study prepared a new type of thermally rearranged (TR) polymers incorporating rigid triptycene units and investigated their performance in gas separation membranes. The results showed that the increase in thermal arrangement temperature can improve the chain spacing and gas permeability of the TR membranes. The presence of triptycene also enhances the mechanical strength of the polymers. The final TR polymer exhibited superior gas separation performance compared to the precursor.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Chemistry, Physical
Ruiyang Li, Jian-Xun Wang, Eungkyu Lee, Tengfei Luo
Summary: This study introduces a data-free deep learning scheme, physics-informed neural network (PINN), for solving the phonon Boltzmann transport equation (BTE) with arbitrary temperature gradients. Numerical experiments suggest that the proposed PINN can accurately predict phonon transport under arbitrary temperature gradients and shows great promise for thermal design.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Ruimin Ma, Hanfeng Zhang, Tengfei Luo
Summary: In this study, polymers with desired thermal conductivity were designed using a reinforcement learning scheme. Machine learning models and neural networks were utilized for training and generating polymers with target properties. The synthesized polymers were evaluated for thermal conductivity and their synthetic accessibility. This approach can advance polymer development for specific applications.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Zihan Huang, Claire Yin, Tanner Corrado, Si Li, Qinnan Zhang, Ruilan Guo
Summary: This study successfully prepared a series of thermally rearranged pentiptycene-based polybenzoxazole (PPBO) polymers and achieved superior gas separation performance by optimizing the thermal treatment protocols. PPBO membranes exhibited excellent resistance to plasticization and aging in CO2/CH4 mixed-gas permeation tests.
CHEMISTRY OF MATERIALS
(2022)
Article
Astronomy & Astrophysics
Marcin Hajduk, Paolo Leto, Harish Vedantham, Corrado Trigilio, Marijke Haverkorn, Timothy Shimwell, Joseph R. Callingham, Glenn J. White
Summary: Chemically peculiar stars are upper main sequence stars with anomalies in their optical spectra, indicating peculiar chemical abundances of certain elements. Some of them exhibit strong magnetic fields, leading to non-thermal radio and X-ray emission from electrons in the ionising stellar wind traveling in the magnetosphere. Using LOFAR, radio emission from chemically peculiar stars was constrained in the frequency band 120-168 MHz, with results showing lower incidence rates at these frequencies.
ASTRONOMY & ASTROPHYSICS
(2022)
Article
Astronomy & Astrophysics
P. Leto, L. M. Oskinova, C. S. Buemi, M. E. Shultz, F. Cavallaro, C. Trigilio, G. Umana, L. Fossati, I Pillitteri, J. Krticka, R. Ignace, C. Bordiu, F. Bufano, G. Catanzaro, L. Cerrigone, M. Giarrusso, A. Ingallinera, S. Loru, S. P. Owocki, K. A. Postnov, S. Riggi, J. Robrade, F. Leone
Summary: KQ Vel is a binary system with an unknown companion, and its radio emission may not originate from the magnetosphere of the Ap star, but could be related to its unknown companion. This places strict constraints on the orbital inclination of the KQ Vel stellar system.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Dezhao Huang, Qiangsheng Sun, Zeyu Liu, Shen Xu, Ronggui Yang, Yanan Yue
Summary: The authors developed a tip-enhanced Raman thermometry approach to study thermal transport at nanoscale hotspots and predicted the phonon mean free path through a combination of experiments and simulations.
Article
Physics, Applied
Sina Malakpour Estalaki, Tengfei Luo, Khachatur V. Manukyan
Summary: Spontaneous crystallization of metals under extreme conditions is a unique phenomenon that could lead to the development of revolutionary metastable metals. In this study, non-equilibrium molecular dynamics simulations are used to investigate the formation of the hcp-Ni metastable phase, aiming to maximize its fraction in the final crystallized phase. Bayesian optimization with Gaussian processes regression is employed to guide the active learning process and achieve the maximum hcp-Ni fraction.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Zhihao Xu, Shiwen Wu, Siyu Tian, Dezhao Huang, Guoping Xiong, Tengfei Luo
Summary: In this study, we used NEMD simulation to investigate the pressure-driven flow of oil in surface-functionalized graphene channels. By introducing water into the channel, we found that the transport velocity of oil could be improved. Further analysis revealed two possible mechanisms for the increased velocity: the formation of a water film between the oil and graphene substrates, blocking intermolecular interactions, and the reduction of the apparent viscosity of the liquid mixture. Comparative analysis confirmed the universality of this water-induced flow enhancement. These findings have important implications for optimizing oil recovery devices.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Physics, Applied
Ruiyang Li, Eungkyu Lee, Tengfei Luo
Summary: In this work, a physics-informed neural network framework is proposed to solve the coupled electron and phonon Boltzmann transport equations. Instead of relying on labeled data, the framework directly learns the spatiotemporal solutions within a parameterized space by enforcing physical laws. The framework demonstrates its efficacy in accurately resolving temperature profiles in low-dimensional thermal transport problems and visualizing ultrafast electron and phonon dynamics in laser heating experiments.
PHYSICAL REVIEW APPLIED
(2023)
Article
Nanoscience & Nanotechnology
Shiwen Wu, Ruda Jian, Lyu Zhou, Siyu Tian, Tengfei Luo, Shuang Cui, Bo Zhao, Guoping Xiong
Summary: A new method for converting hazardous eggshell biowaste into valuable resources was proposed. Eggshell-based films were fabricated for highly efficient subambient daytime radiative cooling, exhibiting high reflection and emission properties to reduce ambient temperature.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Seongmin Kim, Shiwen Wu, Ruda Jian, Guoping Xiong, Tengfei Luo
Summary: This study designs a high-performance solar absorber based on titanium nitride (TiN) metastructures using quantum computing-assisted optimization. By incorporating machine learning, quantum annealing, and optical simulation in an iterative cycle, an optimal structure with solar absorptance > 95% is achieved within 40 hours, much faster than an exhaustive search. Analysis of electric field distributions reveals that the combined effects of Fabry-Perot interferences and surface plasmonic resonances contribute to the broadband high absorption efficiency of the optimally designed metastructure. The designed absorber shows great potential for solar energy harvesting applications, and the optimization scheme can be applied to the design of other complex functional materials.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Wenjie Shang, Minxiang Zeng, A. N. M. Tanvir, Ke Wang, Mortaza Saeidi-Javash, Alexander Dowling, Tengfei Luo, Yanliang Zhang
Summary: A hybrid data-driven strategy combining Bayesian optimization and Gaussian process regression is proposed to optimize the composition of AgSe-based thermoelectric materials. Through active collection of experimental data, a significant improvement in material performance is achieved within seven iterations.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Shiwen Wu, Zhihao Xu, Ruda Jian, Siyu Tian, Long Zhou, Tengfei Luo, Guoping Xiong
Summary: The flow behavior of oil in nanochannels has been extensively studied for oil transport applications. In this study, non-equilibrium molecular dynamics simulations are used to investigate the Poiseuille flow of oil in graphene nanochannels. Contrary to prior observations of steady flows, it is found that oil molecules with long hydrocarbon chains exhibit notable stick-slip flow behavior. The stick-slip motion is attributed to changes in molecular alignment near the graphene wall, resulting in significant friction force variations and velocity fluctuations.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Jiahang Zhou, Ruiyang Li, Tengfei Luo
Summary: In this work, the authors demonstrate the effectiveness of physics-informed neural networks (PINNs) in solving time-dependent mode-resolved phonon Boltzmann transport equation (BTE). The PINNs are trained by minimizing the residual of the governing equations and boundary/initial conditions to predict phonon energy distributions. The results show excellent agreement with analytical and numerical solutions. After offline training, the PINNs can be used for online evaluation of transient heat conduction, providing instantaneous results such as temperature distribution. The trained model can predict phonon transport in arbitrary values in the parameter space, making it a promising tool for practical applications such as thermal management design of microelectronics.
NPJ COMPUTATIONAL MATERIALS
(2023)
