Molecular Interaction-based Reaction-Diffusion Coupling within Catalytic Nanochannels

[1]  Zhibing Zhang,et al.  Microinterface Intensification in Hydrogenation and Air Oxidation Processes , 2022, Chinese Journal of Chemical Engineering.

[2]  Honglai Liu,et al.  Effect of competitive adsorption on the deformation behavior of Nanoslit-Confined carbon dioxide and methane mixtures , 2021, Chemical Engineering Journal.

[3]  M. Holovko,et al.  Clustering effects on the diffusion of patchy colloids in disordered porous media , 2021, Condensed Matter Physics.

[4]  J. Leng,et al.  Multiphase Microreactors Based on Liquid–Liquid and Gas–Liquid Dispersions Stabilized by Colloidal Catalytic Particles , 2021, Angewandte Chemie.

[5]  Hailong Li,et al.  Achieving an ultralow emission of nitrogen oxides by using activated carbon with hydrophobic modification , 2021 .

[6]  Jiahua Zhu,et al.  Cycling pressure-switching process enriches micropores in activated carbon by accelerating reactive gas internal diffusion in porous channels , 2021, Sustainable Materials and Technologies.

[7]  H. Freund,et al.  Insights into Reaction Kinetics in Confined Space: Real Time Observation of Water Formation under a Silica Cover , 2021, Journal of the American Chemical Society.

[8]  Shuangliang Zhao,et al.  Dynamical coupling of ion adsorption with fluid flow in nanopores , 2021 .

[9]  Shuangliang Zhao,et al.  A dynamic reaction density functional theory for interfacial reaction-diffusion coupling at nanoscale , 2021 .

[10]  Debao Li,et al.  Mass transfer advantage of hierarchical structured cobalt‐based catalyst pellet for Fischer–Tropsch synthesis , 2021 .

[11]  Honglai Liu,et al.  On the relation between dynamical density functional theory and Navier-Stokes equation , 2021 .

[12]  Danielle A. Salvatore,et al.  Liquid–Solid Boundaries Dominate Activity of CO2 Reduction on Gas-Diffusion Electrodes , 2020 .

[13]  J. Chun,et al.  Correlation function approach for diffusion in confined geometries. , 2020, Physical review. E.

[14]  S. Ott,et al.  Transport Phenomena: Challenges and Opportunities for Molecular Catalysis in Metal–Organic Frameworks , 2020, Journal of the American Chemical Society.

[15]  Honglai Liu,et al.  The role of surface wettability on water transport through membranes , 2020, Chemical Engineering Science.

[16]  M. Holovko,et al.  Diffusion of hard sphere fluids in disordered porous media: Enskog theory description , 2020, 2005.12247.

[17]  Shuangliang Zhao,et al.  Effects of Kinetic Dielectric Decrement on Ion Diffusion and Capacitance in Electrochemical Systems. , 2020, Langmuir : the ACS journal of surfaces and colloids.

[18]  B. Peters Secondary Effectiveness Factors and Solubility Effects for Catalytic Reactions in Series , 2020 .

[19]  M. Fayer,et al.  Enhanced Menshutkin SN2 Reactivity in Mesoporous Silica: The Influence of Surface Catalysis and Confinement. , 2020, Journal of the American Chemical Society.

[20]  Songyan Li,et al.  Static and dynamic behavior of CO2 enhanced oil recovery in shale reservoirs: Experimental nanofluidics and theoretical models with dual-scale nanopores , 2019 .

[21]  W. Ge,et al.  Concentration fluctuation due to reaction-diffusion coupling near an isolated active site on catalyst surfaces , 2019, Chemical Engineering Journal.

[22]  Xinhai Yu,et al.  Improved oxidation of hydrogen off-gas by hydrophobic surface modification: A multiscale density functional theory study , 2019, Particuology.

[23]  Chen‐Hao Wang,et al.  In Operando Analysis of Diffusion in Porous Metal-Organic Framework Catalysts. , 2019, Chemistry.

[24]  Duo Zhang,et al.  Dynamic Adsorption of Ions into Like-Charged Nanospace: A Dynamic Density Functional Theory Study. , 2019, Langmuir : the ACS journal of surfaces and colloids.

[25]  Honglai Liu,et al.  Confinement effect on water transport in CNT membranes , 2018, Chemical Engineering Science.

[26]  Honglai Liu,et al.  Confinement Effect on Molecular Conformation of Alkanes in Water-Filled Cavitands: A Combined Quantum/Classical Density Functional Theory Study. , 2018, Langmuir : the ACS journal of surfaces and colloids.

[27]  Marcelle B. M. Spera,et al.  Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies , 2018, Molecular Simulation.

[28]  R. Dullens,et al.  Bulk dynamics of Brownian hard disks: Dynamical density functional theory versus experiments on two-dimensional colloidal hard spheres. , 2018, The Journal of chemical physics.

[29]  Jinghai Li,et al.  Mesoscience based on the EMMS principle of compromise in competition , 2018 .

[30]  T. Patsahan,et al.  Isotropic-Nematic Transition and Demixing Behavior in Binary Mixtures of Hard Spheres and Hard Spherocylinders Confined in a Disordered Porous Medium: Scaled Particle Theory. , 2018, The journal of physical chemistry. B.

[31]  Thomas M Truskett,et al.  Position-Dependent Dynamics Explain Pore-Averaged Diffusion in Strongly Attractive Adsorptive Systems. , 2017, Langmuir : the ACS journal of surfaces and colloids.

[32]  W. Ge,et al.  Simulation Study on the Reaction-Diffusion Coupling in Simple Pore Structures. , 2017, Langmuir : the ACS journal of surfaces and colloids.

[33]  O. Patsahan,et al.  Application of the ionic association concept to the study of the phase behaviour of size-asymmetric ionic fluids in disordered porous media , 2017 .

[34]  Xinhai Yu,et al.  Superhydrophobic Pd@CeO2/Al2O3 catalyst coating for hydrogen mitigation systems in nuclear power plants , 2017, International Journal of Hydrogen Energy.

[35]  Yu Liu,et al.  Surface wettability effect on fluid transport in nanoscale slit pores , 2017 .

[36]  J. R. Sanchez-Lopez,et al.  Modeling of transport phenomena in fixed-bed reactors for the Fischer-Tropsch reaction: a brief literature review , 2017 .

[37]  W. Chen,et al.  Scaled Particle Theory for Multicomponent Hard Sphere Fluids Confined in Random Porous Media. , 2016, The journal of physical chemistry. B.

[38]  Peter J. Weddle,et al.  Modeling reaction–diffusion processes within catalyst washcoats: I. Microscale processes based on three-dimensional reconstructions , 2016 .

[39]  Yu Liu Development of 3-dimensional time-dependent density functional theory and its application to gas diffusion in nanoporous materials. , 2016, Physical chemistry chemical physics : PCCP.

[40]  R. Roth,et al.  Dynamical density functional theory for dense suspensions of colloidal hard spheres , 2018, 1801.04567.

[41]  P. Cummings,et al.  Phase Behavior and Percolation Properties of the Patchy Colloidal Fluids in the Random Porous Media. , 2014, The journal of physical chemistry letters.

[42]  Jianzhong Wu,et al.  Time-dependent density functional theory for ion diffusion in electrochemical systems , 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

[43]  Ya-Ping Zhu,et al.  CFD modeling of gas flow in porous medium and catalytic coupling reaction from carbon monoxide to diethyl oxalate in fixed-bed reactors , 2011 .

[44]  W. Dong,et al.  Fluids in porous media. III. Scaled particle theory. , 2011, The Journal of chemical physics.

[45]  Thomas M Truskett,et al.  Generalized Rosenfeld scalings for tracer diffusivities in not-so-simple fluids: mixtures and soft particles. , 2009, Physical review. E, Statistical, nonlinear, and soft matter physics.

[46]  A. Archer,et al.  Dynamical density functional theory for molecular and colloidal fluids: a microscopic approach to fluid mechanics. , 2008, The Journal of chemical physics.

[47]  G. Kahl,et al.  Fundamental measure theory for hard-sphere mixtures revisited: the White Bear version , 2002 .

[48]  Jianzhong Wu,et al.  Structures of hard-sphere fluids from a modified fundamental-measure theory , 2002 .

[49]  A. Soffer,et al.  Knudsen diffusion in microporous carbon membranes with molecular sieving character , 2002 .

[50]  D. Lévesque,et al.  Monte Carlo simulations of nitrogen and hydrogen physisorption at high pressures and room temperature. Comparison with experiments , 1999 .

[51]  P. Tarazona,et al.  Dynamic density functional theory of fluids , 1998, cond-mat/9810403.

[52]  R. Cracknell,et al.  Nitrogen Adsorption in Slit Pores at Ambient Temperatures: Comparison of Simulation and Experiment , 1994 .

[53]  Gerhard Ertl,et al.  Elementary Steps in Heterogeneous Catalysis , 1990 .

[54]  K. E. Starling,et al.  Equilibrium Thermodynamic Properties of the Mixture of Hard Spheres , 1971 .

[55]  Tomáš Boublı́k,et al.  Hard‐Sphere Equation of State , 1970 .

[56]  Michael Menzinger,et al.  The Meaning and Use of the Arrhenius Activation Energy , 1969 .

[57]  E. W. Thiele Relation between Catalytic Activity and Size of Particle , 1939 .

[58]  S. Rangarajan,et al.  DFT based microkinetic modeling of confinement driven [4+2] Diels-Alder reactions between ethene and isoprene in H-ZSM5 , 2022, Catalysis Science & Technology.

[59]  Xinhai Yu,et al.  A microreactor with superhydrophobic Pt–Al2O3 catalyst coating concerning oxidation of hydrogen off-gas from fuel cell , 2017 .

[60]  Yu Liu,et al.  Unified Framework of Multiscale Density Functional Theories and Its Recent Applications , 2015 .

[61]  S. Sokołowski,et al.  ASSOCIATIVE REPLICA ORNSTEIN-ZERNIKE EQUATIONS AND THE STRUCTURE OF CHEMICALLY REACTING FLUIDS IN POROUS MEDIA , 1997 .

[62]  I. R. Mcdonald,et al.  Structure and diffusion in mixtures of rare-gas liquids , 1975 .