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Title: Evidence of Facilitated Transport in Crowded Nanopores

Journal Article · · Journal of Physical Chemistry Letters

Not Available

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. College London, Bloomsbury (United Kingdom); Univ. of California, Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
ARCHER,UK National Supercomputing Service; HEC Materials Chemistry Consortium; National Energy Research Scientific Computing Center (NERSC); Oklahoma Supercomputing Center for Education and Research (OSCER); University College London Research Computing Platforms Support (Myriad)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1600857
Journal Information:
Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 5 Vol. 11; ISSN 1948-7185
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (44)

Solubility of H2S and CO2 in N-octyl-2-pyrrolidone and of H2S in methanol and benzene journal April 2002
The H 2 S Dimer is Hydrogen‐Bonded: Direct Confirmation from Microwave Spectroscopy journal November 2018
Computational screening of biomolecular adsorption and self-assembly on nanoscale surfaces journal January 2009
Ab initio study of the π-π interactions between CO 2 and benzene, pyridine, and pyrrole journal May 2013
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Effects of CO2 and acid gas injection on enhanced gas recovery and storage journal November 2012
Molecular simulation of methane adsorption in micro- and mesoporous carbons with applications to coal and gas shale systems journal April 2013
Estimating permeability in shales and other heterogeneous porous media: Deterministic vs. stochastic investigations journal March 2019
PLUMED: A portable plugin for free-energy calculations with molecular dynamics journal October 2009
Nuclear magnetic resonance measurement of methane diffusion in organic-rich shales journal July 2019
The chemistry and saturation states of subsurface fluids during the in situ mineralisation of CO2 and H2S at the CarbFix site in SW-Iceland journal March 2017
Methane transport through hierarchical silica micro-mesoporous materials: From non-equilibrium atomistic simulations to phenomenological correlations journal November 2019
Impact of Maximum Allowable Cost on CO 2 Storage Capacity in Saline Formations journal November 2015
The Nanoscale Basis of CO 2 Trapping for Geologic Storage journal August 2015
Sealing Shales versus Brittle Shales: A Sharp Threshold in the Material Properties and Energy Technology Uses of Fine-Grained Sedimentary Rocks journal September 2015
Solubility of Gases in Water Confined in Nanoporous Materials: ZSM-5, MCM-41, and MIL-100 journal September 2015
Transport Mechanism of Guest Methane in Water-Filled Nanopores journal May 2017
Aqueous Hydrogen Sulfide in Slit-Shaped Silica Nanopores: Confinement Effects on Solubility, Structural, and Dynamical Properties journal May 2018
Molecular Design of Microporous Polymer Membranes for the Upgrading of Natural Gas journal February 2019
Free Volume Theory of Hydrocarbon Mixture Transport in Nanoporous Materials journal September 2016
Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores journal July 2016
Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity journal October 2008
Methane Adsorption on Shale under Simulated Geological Temperature and Pressure Conditions journal May 2013
Hydraulic Fracturing Additives and the Delayed Onset of Hydrogen Sulfide in Shale Gas journal July 2014
Regional Assessment of CO 2 –Solubility Trapping Potential: A Case Study of the Coastal and Offshore Texas Miocene Interval journal June 2014
Measurement and Correlation of CO 2 Solubility in the Systems of CO 2 + Toluene, CO 2 + Benzene, and CO 2 + n -Hexane at Near-Critical and Supercritical Conditions journal November 2006
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer:  Sandwich, T-Shaped, and Parallel-Displaced Configurations journal November 2004
Aliphatic C−H/π Interactions:  Methane−Benzene, Methane−Phenol, and Methane−Indole Complexes journal September 2006
Benzene–Hydrogen Bond (C 6 H 6 –HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy journal February 2014
Aqueous Methane in Slit-Shaped Silica Nanopores: High Solubility and Traces of Hydrates journal February 2014
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H 2 S journal September 2009
Subcontinuum mass transport of condensed hydrocarbons in nanoporous media journal April 2015
Facilitated transport of small molecules and ions for energy-efficient membranes journal January 2015
Perspectives on water-facilitated CO 2 capture materials journal January 2017
Diffusion in porous crystalline materials journal January 2012
A new perspective on the order- n algorithm for computing correlation functions journal October 2009
Method to manage integration error in the Green-Kubo method journal February 2017
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method journal January 2008
Introduction to Carbon Capture and Sequestration book June 2013
Gas isotope reversals in fractured gas reservoirs of the western Canadian Foothills: Mature shale gases in disguise journal August 2011
Identification of microbial and thermogenic gas components from Upper Devonian black shale cores, Illinois and Michigan basins journal March 2008
Oil and gas geochemistry and petroleum systems of the Fort Worth Basin journal April 2007
Reservoir Modeling in Shale-Gas Reservoirs journal August 2010
Improving the Efficiency of H2S Mitigation in Middle East Oil and Gas Fields
  • Hofmann, A. .; van Strien, W. .; Malekzadeh, R. .
  • Abu Dhabi International Petroleum Exhibition & Conference, Day 1 Mon, November 13, 2017 https://doi.org/10.2118/188257-MS
conference November 2017