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JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 10/2019, Volume 15, Issue 10, pp. 5579 - 5587
The virial stress tensor-based instantaneous heat flux, which is used by LAMMPS, is only valid for the small subset of simulations that contain only pairwise... 
CHEMISTRY, PHYSICAL | IRREVERSIBLE-PROCESSES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Many body interactions | Temperature | Tensors | Error analysis | Mathematical analysis | Enthalpy | Derivation | Heat transfer | Heat flux
Journal Article
Chemical Science, ISSN 2041-6520, 2012, Volume 3, Issue 7, pp. 2217 - 2223
Journal Article
CHEMICAL SCIENCE, ISSN 2041-6520, 01/2017, Volume 8, Issue 1, pp. 583 - 589
We investigate the effect of pore size and shape on the thermal conductivity of a series of idealized metalorganic frameworks (MOFs) containing adsorbed gas... 
STORAGE | METHANE | SIMULATIONS | CHEMISTRY, MULTIDISCIPLINARY | MOF-5 | Pore size | Simulation | Thermal conductivity | Porosity | Atomic structure | Metal-organic frameworks | Channels | Heat transfer
Journal Article
Sensors and Actuators. Part B, Chemical, ISSN 0925-4005, 08/2018, Volume 267, p. 483
In this study, multiple arrays of sensors composed from all possible combinations of nine different metal-organic framework (MOF) materials were evaluated for... 
Methane | Microelectromechanical systems | Divergence | Molecular gases | Binary mixtures | Sensor arrays | Gases | Surface acoustic waves | Quality control | Monitoring systems | Error detection | Sensors | Metal-organic frameworks
Journal Article
Sensors & Actuators: B. Chemical, ISSN 0925-4005, 08/2018, Volume 267, pp. 483 - 493
In this study, multiple arrays of sensors composed from all possible combinations of nine different metal-organic framework (MOF) materials were evaluated for... 
Methane | Metal-organic framework | Electronic nose | Molecular simulations | ELECTROCHEMISTRY | CHEMISTRY, ANALYTICAL | DESIGN | CHEMICAL SENSORS | SURFACE-AREA | PERFORMANCE | STABILITY | ELECTRONIC-NOSE | INSTRUMENTS & INSTRUMENTATION | NANOCOMPOSITE | Microelectromechanical systems | Monte Carlo method | Adsorption | Analysis | Rankings | Sensors
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 08/2018, Volume 9, Issue 15, pp. 4275 - 4281
Decades of research have yet to yield porous adsorbents that meet the U.S. Department of Energy’s methane storage targets. To better understand why, we... 
CATALYSIS | DESIGN | STRUCTURE-PROPERTY RELATIONSHIPS | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | HYDROGEN STORAGE | CO2 CAPTURE | POLYMER NETWORKS | METAL-ORGANIC FRAMEWORKS | CARBON-DIOXIDE SEPARATION | ENERGY-STORAGE | SIMULATIONS
Journal Article
ISSN 1754-5692, 4/2019, Volume 12, Issue 4, pp. 1255 - 1264
Polymeric membranes are being studied for their potential use in post-combustion carbon capture on the premise that they could dramatically lower costs... 
Journal Article
ISSN 2041-6520, 12/2016, Volume 8, Issue 1, pp. 583 - 589
We investigate the effect of pore size and shape on the thermal conductivity of a series of idealized metal-organic frameworks (MOFs) containing adsorbed gas... 
Journal Article
Chemical Science, ISSN 2041-6520, 1/2017, Volume 8, Issue 1, pp. 583 - 589
We investigate the effect of pore size and shape on the thermal conductivity of a series of idealized metal-organic frameworks (MOFs) containing adsorbed gas... 
Chemistry
Journal Article
Nature Chemistry, ISSN 1755-4330, 02/2012, Volume 4, Issue 2, pp. 83 - 89
Metal-organic frameworks (MOFs) are porous materials constructed from modular molecular building blocks, typically metal clusters and organic linkers. These... 
POROSITY | PORE-SIZE | MOLECULAR SIMULATION | DESIGN | SURFACE-AREA | GAS-STORAGE | CHEMISTRY | CAGES | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 03/2017, Volume 121, Issue 11, pp. 6033 - 6038
Gas sensors are used widely in applications ranging from food quality assessment to environmental monitoring. When put in arrays, they are called "electronic... 
CHEMICAL SENSORS | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | MOLECULAR SIMULATIONS | NANOSCIENCE & NANOTECHNOLOGY | ADSORPTION | CARBON NANOTUBES | NATURAL-GAS | MIXTURES | EQUILIBRIA | DISCRIMINATION | FORCE-FIELD
Journal Article
Energy and Environmental Science, ISSN 1754-5692, 12/2012, Volume 5, Issue 12, pp. 9849 - 9856
There is an urgent need to identify porous materials that can efficiently separate CO2 from mixtures of gases, such as the exhaust of fossil-fuel-based power... 
ENGINEERING, CHEMICAL | ENVIRONMENTAL SCIENCES | METAL-ORGANIC FRAMEWORKS | ENERGY & FUELS | CHARGES | GAS | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | CO2 CAPTURE
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 09/2012, Volume 134, Issue 36, pp. 15016 - 15021
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 10/2012, Volume 3, Issue 19, pp. 2897 - 2897
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 09/2012, Volume 3, Issue 17, pp. 2506 - 2511
Journal Article