Article
Chemistry, Multidisciplinary
Hongling Song, Yuan Peng, Chenlu Wang, Lun Shu, Chenyu Zhu, Yanlei Wang, Hongyan He, Weishen Yang
Summary: Introducing low dose amino side groups into metal-organic framework nanosheet membranes enables high-purity H-2 production and precise decarbonization. The optimized amino membranes set a new record in H-2/CO2 separation, demonstrating excellent molecular sieving ability.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Hania Gul, Muhammad Yousaf Arshad, Muhammad Wasim Tahir
Summary: Small scale production of H2 via sorption enhanced auto-thermal reforming (SEATR) of methane was simulated using Ni based catalyst and CaO sorbent for CO2 capture. A one-dimensional heterogeneous reactor model was developed to study the performance of the SEATR reactor. The model showed satisfactory results in terms of CH4 conversion, CO2 capturing, H2 yield, and purity under varying conditions.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Green & Sustainable Science & Technology
Aleksandr A. Kurilovich, Andrea Trov, Mikhail Pugach, Keith J. Stevenson, Massimo Guarnieri
Summary: A reliable model is developed to decouple the voltage losses in large-scale flow batteries and a new numerical approach is proposed to identify the main parameters. The model can reflect the non-linear voltage behavior of large stacks and highlights the significance of activation losses at the positive electrode.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS
(2022)
Article
Mathematics, Applied
Zi-Han Xu, Lin Zhan, Si-Yu Wang, Hui-Feng Xi, Heng Xiao
Summary: A new finite strain J(2)-flow model of von Mises type is proposed to address unresolved issues regarding simultaneous simulation of realistic hardening and softening effects for metals. By presenting an accurate and explicit form of the yield strength function that automatically matches any given test data, solutions to these challenges are obtained.
ZAMM-ZEITSCHRIFT FUR ANGEWANDTE MATHEMATIK UND MECHANIK
(2021)
Article
Engineering, Environmental
Adrian Mellage, Manuel Doerrich, Stefan B. Haderlein
Summary: Glyphosate sorption onto natural calcareous aquifer sediment was found to exhibit strong nonlinear reversible retention, proportional to the solid-bound concentrations. The contribution of sorption to pore fluid conduction masked variations in imaginary conductivity. The findings link SIP signal variations to sorption dynamics and provide a framework for improved monitoring of charged organic contaminants in natural sediments.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Water Resources
Rui Wu, Xiaoxing Li, Yuanyuan Sun, Piotr Szymczak, Wentao Jiao
Summary: Per- and polyfluoroalkyl substances (PFASs) have become emerging contaminants of critical concern. Accurate modeling of the PFAS transport in the unsaturated porous media is still a challenge due to the variable surface tension induced by the adsorption of PFAS to the air-water interfaces. In an effort to address this challenge, we propose a multidimensional modeling framework for the transient PFAS transport in the unsaturated porous media based on the second order accuracy finite volume method.
ADVANCES IN WATER RESOURCES
(2023)
Article
Chemistry, Multidisciplinary
Mert Y. Sengul, Alexander D. MacKerell
Summary: The presence of polarizability in the force field improves the stability of RNA hairpin structures and leads to variations in dipole moments and ion distribution. Molecular dynamics simulations play a crucial role in modeling biomolecular systems, and the treatment of electrostatic interactions in the force field strongly affects simulation accuracy. In this study, the impact of polarization on structural properties, dipole moment distributions, and cation interactions in RNA hairpin systems is investigated using polarizable and non-polarizable nucleic acid force fields.
JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
(2022)
Article
Chemistry, Physical
Gaurav Verma, Sanjay Kumar, Harsh Vardhan, Junyu Ren, Zheng Niu, Tony Pham, Lukasz Wojtas, Sydney Butikofer, Jose C. Echeverria Garcia, Yu-Sheng Chen, Brian Space, Shengqian Ma
Summary: Fe-pbpta is an iron-based soc-MOF with high porosity and gas storage capacity, making it a promising candidate for methane storage applications.
Article
Chemistry, Multidisciplinary
Rana Sanii, Ewa Patyk-Kazmierczak, Carol Hua, Shaza Darwish, Tony Pham, Katherine A. Forrest, Brian Space, Michael J. Zaworotko
Summary: The study focuses on the propensity for hydrate formation of a library of eight compounds, utilizing various experimental methods to screen for hydrates and involving structural and crystal structure analysis. Three compounds were observed to form hydrates, with their crystal structures determined.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Multidisciplinary
Yu-Feng Zhang, Zong-Hui Zhang, Logan Ritter, Han Fang, Qian Wang, Brian Space, Yue-Biao Zhang, Dong-Xu Xue, Junfeng Bai
Summary: By innovating the structure design of rod MOFs, a complex three-way rod MOF and its variants have been successfully achieved, showing impressive methane storage working capacities due to the presence of favorable pocket sites created by X, ketone, and proximal amide groups.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Naveen Kumar, Soumya Mukherjee, Nathan C. Harvey-Reid, Andrey A. Bezrukov, Kui Tan, Vinicius Martins, Matthias Vandichel, Tony Pham, Lisa M. van Wyk, Kolade Oyekan, Amrit Kumar, Katherine A. Forrest, Komal M. Patil, Leonard J. Barbour, Brian Space, Yining Huang, Paul E. Kruger, Michael J. Zaworotko
Summary: A systematic crystal engineering study has successfully tuned the pore size and chemistry of hybrid ultramicroporous materials for effective C2H2/CO2 separation, with SIFSIX-21-Ni exhibiting exceptional separation selectivity and high adsorption capacity.
Article
Nanoscience & Nanotechnology
Shanelle Suepaul, Katherine A. Forrest, Peter A. Georgiev, Paul M. Forster, Wiebke Lohstroh, Veronika Grzimek, Samuel G. Dunning, Joseph E. Reynolds, Simon M. Humphrey, Juergen Eckert, Brian Space, Tony Pham
Summary: This study combines experimental and theoretical methods to investigate the H-2 adsorption behavior in two isostructural metal-organic frameworks (MOFs). The results provide important molecular-level insights into the H-2 adsorption mechanism inside the MOF micropores.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Zheng Niu, Ziwen Fan, Tony Pham, Gaurav Verma, Katherine A. Forrest, Brian Space, Praveen K. Thallapally, Abdullah M. Al-Enizi, Shengqian Ma
Summary: This study reports a self-adjusting metal-organic framework based on multiple weak binding interactions for capturing trace amounts of xenon and krypton from nuclear reprocessing off-gas. The self-adjusting behavior of ATC-Cu and its mechanism have been visualized and studied. The results show that ATC-Cu exhibits unprecedented high uptake capacities and record xenon capture capability from the nuclear reprocessing off-gas. This work not only provides a benchmark xenon adsorbent, but also proposes a new route for constructing smart materials for efficient separations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Yingxiang Ye, Shikai Xian, Hui Cui, Kui Tan, Lingshan Gong, Bin Liang, Tony Pham, Haardik Pandey, Rajamani Krishna, Pui Ching Lan, Katherine A. Forrest, Brian Space, Timo Thonhauser, Jing Li, Shengqian Ma
Summary: This study introduces a novel strategy to promote the separation of C2H2/CO2 mixtures by regulating a hydrogen-bonding nanotrap on the pore surface of three isostructural metal-organic frameworks. Among them, MIL-160 demonstrates an ultrahigh C2H2 storage capacity and superior C2H2/CO2 selectivity due to its multiple hydrogen-bonding interaction with C2H2.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Katherine A. Forrest, Tony Pham, Kai-Jie Chen, Xue Jiang, David G. Madden, Douglas M. Franz, Adam Hogan, Michael J. Zaworotko, Brian Space
Summary: Through a combined experimental and theoretical study, it was found that MPM-1-Cl and MPM-1-TIFSIX exhibit different adsorption properties and selectivity towards C2H2 and CO2, with MPM-1-Cl favoring C2H2 and MPM-1-TIFSIX favoring CO2.
Article
Multidisciplinary Sciences
Jian-Wei Cao, Soumya Mukherjee, Tony Pham, Yu Wang, Teng Wang, Tao Zhang, Xue Jiang, Hui-Juan Tang, Katherine A. Forrest, Brian Space, Michael J. Zaworotko, Kai-Jie Chen
Summary: The authors developed a metal-organic framework-based physisorbent for the one-step separation of high-purity ethylene from quaternary gas mixtures, achieving polymer-grade purity in a single step. Molecular simulations provided insight into the selective adsorption mechanism of the physisorbent, Zn-atz-oba, enabling the coadsorption of acetylene, ethane, and CO2 over ethylene. Dynamic breakthrough experiments demonstrated the effectiveness of the physisorbent in producing high-purity ethylene from complex gas mixtures.
NATURE COMMUNICATIONS
(2021)
Article
Multidisciplinary Sciences
Yun-Lei Peng, Ting Wang, Chaonan Jin, Cheng-Hua Deng, Yanming Zhao, Wansheng Liu, Katherine A. Forrest, Rajamani Krishna, Yao Chen, Tony Pham, Brian Space, Peng Cheng, Michael J. Zaworotko, Zhenjie Zhang
Summary: This study introduces a physisorptive approach using microporous metal-organic frameworks for the selective separation of propyne/propadiene mixtures. Experimental results demonstrate that MOFs with open metal sites and cage-based molecule traps exhibit high performance for propyne/propadiene separation.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Dominic C. Castell, Varvara I. Nikolayenko, Debobroto Sensharma, Kyriaki Koupepidou, Katherine A. Forrest, Carlos J. Solanilla-Salinas, Brian Space, Leonard J. Barbour, Michael J. Zaworotko
Summary: An emerging strategy in gas storage technology is the development of physisorbents that undergo transformations in response to stimuli. This study reports two isostructural light modulated adsorbents (LMAs) that transform from non-porous to porous upon adsorption. LMA-1 exhibited multi-step adsorption while LMA-2 showed a single-step adsorption isotherm. The light responsive nature of the ligand was exploited with LMA-1 showing a maximum reduction of CO2 uptake under irradiation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Varvara I. Nikolayenko, Dominic C. Castell, Debobroto Sensharma, Mohana Shivanna, Leigh Loots, Katherine A. Forrest, Carlos J. Solanilla-Salinas, Ken-ichi Otake, Susumu Kitagawa, Leonard J. Barbour, Brian Space, Michael J. Zaworotko
Summary: Flexible metal-organic materials capable of stimulus-induced switching between closed and open structures show potential application in gas storage and separation. A clathrate coordination network is demonstrated to undergo gas-induced switching between multiple phases through transient porosity, allowing diffusion of guests between discrete voids. The material shows reversible switching between guest-free and gas-loaded phases, and the diffusion mechanism is elucidated using in situ X-ray diffraction and computational methods.
Review
Chemistry, Physical
Katherine A. Forrest, Gaurav Verma, Yingxiang Ye, Junyu Ren, Shengqian Ma, Tony Pham, Brian Space
Summary: Methane has gained attention as a cleaner alternative to fossil fuels, sparking interest in materials capable of storing it. While metal-organic frameworks have been extensively studied for this purpose, less attention has been given to flexible variants with great potential for methane storage applications. This work provides an overview of the current research state in this area to guide future studies.
CHEMICAL PHYSICS REVIEWS
(2022)
Article
Chemistry, Physical
Yun-Lei Peng, Ting Wang, Chaonan Jin, Pengfei Li, Shanelle Suepaul, Gary Beemer, Yao Chen, Rajamani Krishna, Peng Cheng, Tony Pham, Brian Space, Michael J. Zaworotko, Zhenjie Zhang
Summary: The study introduces a new adsorbent material NKMOF-11 with high selectivity and productivity for removing propyne from propylene. NKMOF-11 exhibits exceptional water stability, C3H4 binding affinity, and uptake capacity, with ultra-high selectivity towards C3H4 at room temperature.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Nanoscience & Nanotechnology
Shanelle Suepaul, Katherine A. Forrest, Peter A. Georgiev, Paul M. Forster, Wiebke Lohstroh, Veronika Grzimek, Samuel G. Dunning, Joseph E. Reynolds, Simon M. Humphrey, Juergen Eckert, Brian Space, Tony Pham
Summary: A combined experimental and theoretical study of H-2 adsorption in two isostructural MOFs revealed a close agreement between theoretical and experimental results, with the primary binding site for H-2 localized near the center of aromatic rings. Inelastic neutron scattering spectroscopy identified the primary binding site for H-2 adsorption and quantum rotation calculations corroborated the energy levels observed in the spectra for both MOFs. Despite different metal ions, both MOFs exhibited similar electrostatic environments and rotational potentials for H-2 adsorption at the most favorable adsorption site.
ACS APPLIED MATERIALS & INTERFACES
(2022)