skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations

Authors:
ORCiD logo [1];  [1];  [1];  [1];  [2];  [3]; ORCiD logo [4];  [5]
  1. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States
  2. Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland
  3. Department of Materials Science and Engineering, Norwegian University of Science and Technology, 7491, Trondheim, Norway
  4. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States; Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland
  5. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States; Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1389023
DOE Contract Number:
SC0001015
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry. C; Journal Volume: 121; Journal Issue: 28; Related Information: CGS partners with University of California, Berkeley; University of California, Davis; Lawrence Berkeley National Laboratory; University of Minnesota; National Energy Technology Laboratory; Texas A&M University
Country of Publication:
United States
Language:
English
Subject:
membrane, carbon capture, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Witherspoon, Velencia J., Yu, Lucy M., Jawahery, Sudi, Braun, Efrem, Moosavi, Seyed Mohamad, Schnell, Sondre K., Smit, Berend, and Reimer, Jeffrey A. Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b03181.
Witherspoon, Velencia J., Yu, Lucy M., Jawahery, Sudi, Braun, Efrem, Moosavi, Seyed Mohamad, Schnell, Sondre K., Smit, Berend, & Reimer, Jeffrey A. Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations. United States. doi:10.1021/acs.jpcc.7b03181.
Witherspoon, Velencia J., Yu, Lucy M., Jawahery, Sudi, Braun, Efrem, Moosavi, Seyed Mohamad, Schnell, Sondre K., Smit, Berend, and Reimer, Jeffrey A. 2017. "Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations". United States. doi:10.1021/acs.jpcc.7b03181.
@article{osti_1389023,
title = {Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations},
author = {Witherspoon, Velencia J. and Yu, Lucy M. and Jawahery, Sudi and Braun, Efrem and Moosavi, Seyed Mohamad and Schnell, Sondre K. and Smit, Berend and Reimer, Jeffrey A.},
abstractNote = {},
doi = {10.1021/acs.jpcc.7b03181},
journal = {Journal of Physical Chemistry. C},
number = 28,
volume = 121,
place = {United States},
year = 2017,
month = 7
}
  • The equations of motion and stress/strain relations for the linear dynamics of a two-phase, fluid/solid, isotropic, porous material have been derived by a direct volume averaging of the equations of motion and stress-strain relations known to apply in each phase. The equations thus obtained are shown to be consistent with Biot's equations of motion and stress/strain relations; however, the effective fluid density in the equation of relative flow has an unambiguous definition in terms of the tractions acting on the pore walls. The stress/strain relations of the theory correspond to quasistatic' stressing (i.e., inertial effects are ignored). It is demonstratedmore » that using such quasistatic stress/strain relations in the equations of motion is justified whenever the wavelengths are greater than a length characteristic of the averaging volume size. 37 refs., 2 figs.« less
  • Future energy scaling of high-energy chirped-pulse amplification systems will benefit from the capability to coherently tile diffraction gratings into larger apertures. Design and operation of a novel, accurate alignment diagnostics for coherently tiled diffraction gratings is required for successful implementation of this technique. An invariant diffraction direction and phase for special moves of a diffraction grating is discussed, allowing simplification in the design of the coherently tiled grating diagnostics. An analytical proof of the existence of a unique diffraction grating eigenvector for translational and rotational motion which conserves the diffraction direction and diffracted wave phase is presented.
  • This article considers the Eulerian continuum description of turbulent transfer of momentum and moment of momentum in a solid phase on the basis of the equations of transfer of the second and third moments of pulsations of the linear and angular velocities of particles. The pulsating characteristics of a gas are computed using the two-parameter model of turbulence generalized to the case of gas-dispersed turbulent flows.
  • Time-dependent, quantum reaction dynamics wavepacket approach is employed to investigate the impacts of the translational, vibrational, and rotational motion on the HD+H{sub 3}{sup +}{yields} H{sub 2}D{sup +}+ H{sub 2} reaction using the Xie-Braams-Bowman potential energy surface [Z. Xie, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 224307 (2005)]. We treat this five atom reaction with a seven-degree-of-freedom model by fixing one Jacobi and one torsion angle related to H{sub 3}{sup +} at the lowest saddle point geometry of the potential energy surface. The initial state selected reaction probabilities show that the rotational excitations of H{sup +}-H{sub 2}more » greatly enhance the reactivity with the reaction probabilities increased double at high rotational states compared to the ground state. However, the vibrational excitations of H{sub 3}{sup +} hinder the reactivity. The ground state reaction probability shows no reaction threshold for this exoergic reaction, and as the translational energy increases, the reaction probability decreases. Furthermore, reactive resonances and zero point energy play very important roles on the reaction dynamics. The obtained integral cross section has the character of an exoergic reaction without a threshold: it decreases with the translational energy increasing. The calculated thermal rate constants using this seven-degree-of-freedom model are in agreement with a later experiment measurement.« less
  • Purpose: To develop a control system to correct both translational and rotational head motion deviations in real-time during frameless stereotactic radiosurgery (SRS). Methods: A novel feedback control with a feed-forward algorithm was utilized to correct for the coupling of translation and rotation present in serial kinematic robotic systems. Input parameters for the algorithm include the real-time 6DOF target position, the frame pitch pivot point to target distance constant, and the translational and angular Linac beam off (gating) tolerance constants for patient safety. Testing of the algorithm was done using a 4D (XY Z + pitch) robotic stage, an infrared headmore » position sensing unit and a control computer. The measured head position signal was processed and a resulting command was sent to the interface of a four-axis motor controller, through which four stepper motors were driven to perform motion compensation. Results: The control of the translation of a brain target was decoupled with the control of the rotation. For a phantom study, the corrected position was within a translational displacement of 0.35 mm and a pitch displacement of 0.15° 100% of the time. For a volunteer study, the corrected position was within displacements of 0.4 mm and 0.2° over 98.5% of the time, while it was 10.7% without correction. Conclusions: The authors report a control design approach for both translational and rotational head motion correction. The experiments demonstrated that control performance of the 4D robotic stage meets the submillimeter and subdegree accuracy required by SRS.« less