The Experts below are selected from a list of 40641 Experts worldwide ranked by ideXlab platform
Michael J Zaworotko - One of the best experts on this subject based on the ideXlab platform.
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the effect of centred versus offset Interpenetration on c2h2 sorption in hybrid ultramicroporous materials
Chemical Communications, 2017Co-Authors: Alankriti Bajpai, Daniel Onolan, David G Madden, Kaijie Chen, Tony Pham, Amrit Kumar, Matteo Lusi, John J Perry, Brian Space, Michael J ZaworotkoAbstract:Fine-tuning of hybrid ultramicroporous materials (HUMs) can significantly impact their gas sorption performance. This study reveals that offset Interpenetration can be antagonistic with respect to C2H2 separation from C2H2/C2H4 gas mixtures.
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18 fold Interpenetration and concomitant polymorphism in the 2 3 co crystal of trimesic acid and 1 2 bis 4 pyridyl ethane
Crystal Growth & Design, 2005Co-Authors: Tanise Shattock, Peddy Vishweshwar, And Zhenqiang Wang, Michael J ZaworotkoAbstract:The 2:3 co-crystal of trimesic acid and 1,2-bis(4-pyridyl)ethane (2) exhibits concomitant polymorphism. Form II of 2 is the expected hexagonal (6,3) network, whereas form I is a (10,3)-a network that exhibits an unprecedented 18-fold level of Interpenetration.
Xiaoming Chen - One of the best experts on this subject based on the ideXlab platform.
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controlling the flexibility and single crystal to single crystal Interpenetration reconstitution of metal organic frameworks
Chemical Communications, 2015Co-Authors: Dongdong Zhou, Peiqin Liao, Weixiong Zhang, Jiepeng Zhang, Zhijuan Liu, Haolong Zhou, Zhensong Zhong, Ruibiao Lin, Xiaoming ChenAbstract:By changing the ligand substituent groups near the open metal sites from hydrophilic to hydrophobic, the guest-induced structural dynamism of a series of isostructural 5-fold interpenetrated MOFs changed from Interpenetration reconstitution to simple framework breathing.
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visualizing the distinctly different crystal to crystal structural dynamism and sorption behavior of Interpenetration direction isomeric coordination networks
Chemical Science, 2014Co-Authors: Peiqin Liao, Dongdong Zhou, Baoying Wang, Weixiong Zhang, Jiepeng Zhang, Xiaoming ChenAbstract:We show here that the Interpenetration direction can be more important than the Interpenetration number for the porosity, stability, framework flexibility and sorption behaviors of porous coordination frameworks. Solvothermal reactions of Zn(NO3)2 and a shape-asymmetric ligand 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid (H2mpba) in different solvents/templates gave three isomeric frameworks [Zn(Hmpba)2] (1, 2, 3) possessing the same polar dia networks and 4-fold Interpenetration. However, their polar nets adopt parallel, orthogonal, and anti-parallel arrangements, respectively, giving very similar voids but totally different pore shapes for 1 and 2, and a nonporous structure for 3. Thermogravimetry, powder X-ray diffraction, and sorption analyses revealed remarkably different framework flexibilities and multi-step gas sorption behavior, in which 1 selectively adsorbs CO2 over N2, 2 adsorbs both CO2 and N2, while 3 adsorbs neither CO2 nor N2. Although these compounds cannot retain their single-crystallinity after structural transformations and their complicated structures hinder conventional structural characterization techniques, we successfully combined first-principle calculations and computational simulations to solve the crystal structures of their activated phases, and developed a dynamic computational simulation method combining sorption simulated annealing, molecular mechanics and grand canonical Monte Carlo modelling to perfectly simulate the CO2 adsorption/desorption isotherms and visualize the accompanying continuous/abrupt structural transformations, demonstrating the important role of Interpenetration-direction isomerism in functional porous materials.
Daniel Onolan - One of the best experts on this subject based on the ideXlab platform.
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impact of partial Interpenetration in a hybrid ultramicroporous material on c2h2 c2h4 separation performance
Chemical Communications, 2018Co-Authors: Daniel Onolan, Qingyuan Yang, David G Madden, Kaijie Chen, Tony Pham, Amrit Kumar, Katherine A Forrest, Ewa Patykkazmierczak, Claire A Murray, Chiu C TangAbstract:Phases of a 2-fold pcu hybrid ultramicroporous material (HUM), SIFSIX-14-Cu-i, exhibiting 99%, 93%, 89%, and 70% partial Interpenetration have been obtained. 1 : 99 C2H2/C2H4 gas separation studies reveal that as the proportion of interpenetrated component decreases, so does the separation performance.
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the effect of centred versus offset Interpenetration on c2h2 sorption in hybrid ultramicroporous materials
Chemical Communications, 2017Co-Authors: Alankriti Bajpai, Daniel Onolan, David G Madden, Kaijie Chen, Tony Pham, Amrit Kumar, Matteo Lusi, John J Perry, Brian Space, Michael J ZaworotkoAbstract:Fine-tuning of hybrid ultramicroporous materials (HUMs) can significantly impact their gas sorption performance. This study reveals that offset Interpenetration can be antagonistic with respect to C2H2 separation from C2H2/C2H4 gas mixtures.
Qingyuan Yang - One of the best experts on this subject based on the ideXlab platform.
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impact of partial Interpenetration in a hybrid ultramicroporous material on c2h2 c2h4 separation performance
Chemical Communications, 2018Co-Authors: Daniel Onolan, Qingyuan Yang, David G Madden, Kaijie Chen, Tony Pham, Amrit Kumar, Katherine A Forrest, Ewa Patykkazmierczak, Claire A Murray, Chiu C TangAbstract:Phases of a 2-fold pcu hybrid ultramicroporous material (HUM), SIFSIX-14-Cu-i, exhibiting 99%, 93%, 89%, and 70% partial Interpenetration have been obtained. 1 : 99 C2H2/C2H4 gas separation studies reveal that as the proportion of interpenetrated component decreases, so does the separation performance.
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enhanced adsorption selectivity of hydrogen methane mixtures in metal organic frameworks with Interpenetration a molecular simulation study
Journal of Physical Chemistry C, 2008Co-Authors: Bei Liu, Qingyuan Yang, Chunyu Xue, Chongli Zhong, Biaohua Chen, Berend SmitAbstract:In this work a systematic molecular simulation study was performed to study the effect of Interpenetration on gas mixture separation in metal−organic frameworks (MOFs). To do this, three pairs of isoreticular MOFs (IRMOFs) with and without Interpenetration were adopted to compare their adsorption separation selectivity for CH4/H2 mixtures at room temperature. The results show that methane selectivity is greatly enhanced in the interpenetrated IRMOFs compared with their noninterpenetrated counterparts, due to the formation of additional small pores and adsorption sites by the Interpenetration of frameworks. Furthermore, this work shows methane selectivity behavior is more complex in the former and selectivity differs largely in the different areas of the pores, attributed to the existence of various small pores of different sizes. In addition, the present work shows the ideal adsorbed solution theory is likely to be applicable to interpenetrated MOFs with complex structures.
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Molecular simulation of hydrogen diffusion in interpenetrated metal–organic frameworks
Physical chemistry chemical physics : PCCP, 2008Co-Authors: Bei Liu, Qingyuan Yang, Chunyu Xue, Chongli Zhong, Berend SmitAbstract:In this work a combined molecular dynamics simulation and dynamically corrected transition-state theory (dcTST) study was performed to investigate the effect of Interpenetration (catenation) on hydrogen diffusion in metal-organic frameworks (MOFs) as well as their relationships. The results on 10 isoreticular MOFs (IRMOFs) with and without Interpenetration show that catenation can reduce hydrogen diffusivity by a factor of 2 to 3 at room temperature, and for the interpenetrated IRMOFs with multi-pores of different sizes, free volume can serve as a measure for hydrogen diffusivity: the bigger the free volume, the larger the hydrogen diffusivity. In addition, the present work shows that dcTST can directly reveal the influence of the MOF structure on hydrogen diffusivity, which is a powerful tool for providing a better understanding of the relationship between gas diffusivity and MOF structure.
Jiří Jarušek - One of the best experts on this subject based on the ideXlab platform.
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Solvability of a Dynamic Rational Contact with Limited Interpenetration for Viscoelastic Plates
Applications of Mathematics, 2020Co-Authors: Jiří JarušekAbstract:Solvability of the rational contact with limited Interpenetration of different kind of viscolastic plates is proved. The biharmonic plates, von Karman plates, Reissner-Mindlin plates, and full von Karman systems are treated. The viscoelasticity can have the classical (“short memory”) form or the form of a certain singular memory. For all models some convergence of the solutions to the solutions of the Signorini contact is proved provided the thickness of the Interpenetration tends to zero.
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Solvability of a rational contact model with limited Interpenetration in viscoelastodynamics
Mathematics and Mechanics of Solids, 2017Co-Authors: Jiří Jarušek, Jana StaráAbstract:A rational model of a dynamical contact of a viscoelastic body with its support is presented. It is assumed that the contact is frictionless and permits a limited Interpenetration which is prescribed. A weak formulation of the problem is given and the existence of its solutions is proved. It is also shown that if the depth of the Interpenetration tends to zero, the solutions converge to a solution of the Signorini contact (without Interpenetration).
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Static semicoercive normal compliance contact problem with limited Interpenetration
Zeitschrift für angewandte Mathematik und Physik, 2015Co-Authors: Jiří JarušekAbstract:For the static contact problem with limited Interpenetration with obstacle, the existence of solutions is proved. The frictionless case is studied at first, and then the problem with Coulomb friction is investigated as well. The body has nowhere a Dirichlet boundary value condition prescribed. In both cases, if the prescribed depth of the Interpenetration tends to 0, the solutions tend to a solution of the appropriate unilateral contact problem.
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Normal Compliance Contact Models with Finite Interpenetration
Archive for Rational Mechanics and Analysis, 2013Co-Authors: Christof Eck, Jiří Jarušek, Jana StaráAbstract:We study contact problems with contact models of normal compliance type, where the compliance function tends to infinity for a given finite Interpenetration. Such models are physically more realistic than standard normal compliance models, where the Interpenetration is not restricted, because the Interpenetration is typically justified by deformations of microscopic asperities of the surface; therefore it should not exceed a certain value that corresponds to a complete flattening of the asperities. The model can be interpreted as intermediate between the usual normal compliance models and the unilateral contact condition of Signorini type. For the static problem without friction, we prove the existence and uniqueness of solutions and establish the equivalence to an optimization problem. For the static problem with Coulomb friction, we show the existence of a solution. The analysis is based on an approximation of the problems by standard normal compliance models, the derivation of regularity results for these auxiliary problems in Sobolev spaces of fractional order by a special translation technique, and suitable limit procedures.
