Adsorption and Reaction in Nanoporous Materials

Professor Suresh Bhatia, FTSE, FASc, FIChemE

ARC Professorial Fellow

School of Chemical Engineering
Phone:   +61 7 3365 4263
Fax:       +61 7 3365 4199
Email:     s.bhatia@uq.edu.au

 

B.Tech., Chem. Eng., Indian Institute of Technology, Kanpur 
M.S.E., Chem. Eng., University of Pennsylvania
Ph.D., Chem. Eng., University of Pennsylvania

Current Research Interests


Equilibrium and Transport of Fluids in Confined Spaces
 
Our research interests and activities in this area center around nanostructured porous materials, focusing on their characterization as well as the equilibrium and transport properties of fluids confined in their nanostructure. The research is heavily grounded in fundamentals, and aims at developing new understanding of the equilibrium and dynamics useful in furthering their applications in separation, catalysis and novel nanotechnologies. Achieving an improved understanding of the influence of interactions of guest molecules with the solid surface in nanoporous materials, and the consequences for adsorption and transport, underpins much of the on-going activity. Among the current projects are new approaches to characterization of carbons, MCM-41 and newer nanoporous materials. A modified density functional theory considering pore wall heterogeneity has been developed for carbons, and has been implemented for improved characterization of activated carbon fibers and other microporous carbons. The results are being compared with alternative characterizations involving molecular models of carbons determined by reverse Monte Carlo computation-based fitting of x-ray structure factor data. Adsorption equilibria of hydrocarbons in mesoporous materials as well as activated carbons have been experimentally studied and are being theoretically interpreted. Dynamics of adsorption in nanoporous materials is another focus where we have developed new approaches for interpreting experimental adsorption kinetics. Most recently we are developing fundamental approaches based on molecular interactions to predict transport coefficients in nanopores, both in siliceous materials and carbons, and these are being validated by molecular dynamics calculations.
 
Among the key achievements is the development of a new exact theory of transport at low density, incorporating realistic fluid-solid interactions, that has been verified for mesopores and micropores with the help of molecular dynamics simulations. The theory is a significant step forward over the widely used century-old Knudsen theory that considers non-interacting systems, and provides a viable approach for the important regime of single file diffusion crucial to zeolites and other narrow pore materials. For higher densities improved approaches considering fluid-fluid interactions via a modified local average density model have also been developed and validated.

On another front, we are investigating quantum effects on the transport of light molecules and isotopes such as hydrogen and deuterium in nanoporous materials. While such isotopes are similar in size and shape, at low temperatures their de Broglie wavelengths can be significantly different and become comparable to the space available for molecular motion. This leads to significant differences in their adsorption and transport properties. Our simulations have predicted a remarkable effect that at low temperature the heavier deuterium can diffuse faster than hydrogen in zeolite rho by a significant margin. Most recently, using quasi elastic neutron scattering, we have experimentally demonstrated this reverse kinetic sieving phenomenon in a carbon molecular sieve, opening up novel possibilities for light isotope separation by molecular sieving in nanoporous materials. See also the links:
 
 
Heterogeneous Reaction Engineering
 
Our research in this area emphasises problems related to transport and reaction processes in porous solids. All of the research incorporates an appropriate blend of theory, computation and experiment, and the projects undertaken have fundamental as well as practical significance. Some topics of recent interest have been the development of correlated random walk models for transport in pore networks, experimental and computational studies of hysteresis and multiplicity in multiphase catalytic reactions, and the reactivity of chars and microporous solids. In all of these situations the structure of the porous medium plays an important role, and is probed by an array of techniques such as gas adsorption, mercury porosimetry, x-ray diffraction, scanning and transmission electron microscopy as well as small angle x-ray and neutron scattering. The results of such characterization studies provide essential data and information for modelling of the structure, and ultimately its influence on the physical and chemical phenomena occurring in it - a crucial component of the research. For example, in the field of multiphase catalytic reactions we have incorporated the interplay of capillary condensation phenomena along with reaction and heat and mass transfer processes in the solid, and thereby explained observations of hysteresis and rate multiplicity. Other important features are present when the solid phase is consumed, as in char gasification, which lead to progressive modification of the structure. Models for predicting the evolution of the pore structure and reactivity in gas solid reactions have been developed by us, and verified against experimental data for char gasification. More advanced approaches based on modeling and evolution of the underlying turbostratic crystalline structure of carbons have also been developed and validated by us.
Among the currently on-going projects we are examining the reactivity of carbon-carbon composites, and its relation with the structure. Several applications, such as aluminium smelting using sacrificial carbon anodes, which is very widely used, employ carbon composites, and the results are of potential importance in improving process efficiency. In another project we are examining the catalytic degradation of plastics into liquid fuels. Studies of kinetics and effect of process variables using a variety of catalysts are being undertaken using a screw extrusion reactor, and appropriate process models being developed. Given the large quantities of waste plastics being landfilled world-wide, the conversion of waste plastics into useful products is a vitally important area that can help alleviate a serious environmental problem
 

Professional Highlights

  • Fellow, Academy of Technological Sciences and Engineering (2010)
  • Australian Professorial Fellowship (2010-2014)
  • ExxonMobil Award for Excellence (2009)
  • Regional Editor, Molecular Simulation.
  • Micromeritics Instrument Grant Award (2007).
  • Danish Research Council Sponsored Visiting Professor, Technical University of Denmark, 1994.
  • Shanti Swarup Bhatnagar Prize for Engineering Science, Government of India, 1993.
  • Elected Fellow of the Indian Academy of Sciences, 1993.
  • Herdilia Award for Excellence in Basic Research in Chemical Engineering, Indian Institute of Chemical Engineers, 1992. 

Research Group

  • Postdoctoral Fellows
    • Dr. Thanh X. Nguyen
  • Current PhD Students
    • Kien Tran
    • Sandeep Sarathy
    • Kimiya Alizadehessari
    • Mauricio Rincon Bonilla
    • Xuechao Guo
 

External Collaborations

 
 

Recent Publications (since 2005)

 

1.         Lim, Y-L. and S.K. Bhatia, “Simulation of methane permeability in carbon slit pores”, J. Memb. Sci. 369, 319-328 (2011).
2.         Lim, Y-L. and S.K. Bhatia, “Effect of dead volume on performance of simulated moving bed processes”, Adsorption 17, 109-120 (2011)
3.         Bhatia, S.K and D. Nicholson, "Some pitfalls in the use of the Knudsen equation in modelling diffusion in nanoporous materials”, Chem. Eng. Sci. 66, 284-293 (2011).
4.         Nguyen, T.X., H. Jobic and S.K. Bhatia, “Microscopic Observation of Kinetic Molecular Sieving of Hydrogen Isotopes in a Nanoporous Material”, Phys. Rev. Lett., 105, 085901 (2010).
5.         Bonilla, M.R., T.X. Nguyen, J.-S. Bae and S.K. Bhatia, “Heat Treatment-Induced Structural Changes in SiC-Derived Carbons and their Impact on Gas Storage Potential”, J. Phys. Chem C, 114, 16562-75 (2010).
6.         Nguyen, T.X., D. Nicholson, J.-S. Bae and S.K. Bhatia, “Transferability of C-H2 Interaction Strength in the Interaction of Hydrogen-Containing Polyatomics with a Graphitic Surface”, Langmuir, submitted (22/06/2010).
7.         Bhatia, S.K. and D. Nicholson, "Comments on Diffusion in a mesoporous silica membrane: Validity of the Knudsen diffusion model", Chem. Eng. Sci., 65, 4519-4520 (2010).
8.         Bhatia, S.K., "Modelling Pure Gas Permeation in Nanoporous Materials and Membranes", Langmuir, 26, 8373-8385 (2010).
9.         Lim, Y-L, S.K. Bhatia, T.X.Nguyen and D. Nicholson, "Prediction of carbon dioxide permeability in carbon slit pores”, J. Memb. Sci., 355, 186-199 (2010).
10.       Sarathy, S., M.D. Wallis and S.K. Bhatia, “Effect of Catalyst Loading on Kinetics of Catalytic Degradation of High Density Polyethylene: Experiment and Modelling”, Chem. Eng. Sci., 65, 796-806 (2010).
11.       Bae, J-S., T.X. Nguyen and S.K. Bhatia, "Influence of Synthesis Conditions and Heat Treatment on the Structure of Ti3SiC2-derived Carbons”, J. Phys. Chem. C, 114, 1046-1056 (2010).
12.       Lim, Y-L, J. Lee, S.K. Bhatia, C. Han and Y. Lim, “Improvement of Para-xylene SMB Process Performance in Industrial-Scale”, Ind. Eng. Chem. Res., 49, 3316-3327 (2010).
13.       Wang, Y. and S.K. Bhatia, "Quantum Effect-Mediated Hydrogen Isotope Mixture Separation in Slit Pore Nanoporous Materials", J. Phys. Chem. C, 113, 14953–14962 (2009).
14.       Nguyen, T.X., J-S. Bae and S.K. Bhatia, "Characterization and Adsorption Modeling of Silicon Carbide-Derived Carbons”, Langmuir, 25, 2121-2132 (2009).
15.       Nguyen, T.X., J.-S. Bae, Y. Wang and S. K. Bhatia, “On the Strength of the Hydrogen-Carbon Interaction as Deduced from Physisorption”, Langmuir, 25, 4314-4319 (2009).
16.       Nguyen, T.X. and S.K. Bhatia, "Accessibility of Simple Gases in Disordered Carbons”, Asia-Pacific J. Chem. Eng., 4, 557-562 (2009). Proceedings of Asia Pacific Congress of Chemical Engineering.
17.       Bae, J.S., S.K. Bhatia, V. Rudolph and P. Massarotto, "Pore Accessibility of Methane and Carbon Dioxide in Coals", Energy & Fuels, 23, 3319-3327 (2009).
18.       Tran, K.N., A.J. Berkovich, A. Tomsett and S.K. Bhatia, “Influence of Sulfur and Metal Microconstituents on the Reactivity of Carbon Anodes”, Energy & Fuels, 23, 1909-1924 (2009).
19.       Wang, Y. and S.K. Bhatia, “Simulation of Quantum Separation of Binary Hydrogen Isotope Mixtures in Carbon Slit Pores”, Molecular Simulation, 35, 162-171 (2009).
20.       Nicholson, D. and S.K. Bhatia, “Fluid Transport in Nanospaces”, Molecular Simulation, 35, 109-121 (2009).
21.       Bhatia, S.K., and D. Nicholson, “Friction based Modeling of Multi-component Transport at the Nanoscale”, J. Chem. Phys., 129, 164709-1 - 164709-12 (2008).
22.       Bhatia, S.K., and D. Nicholson, "Modeling Mixture Transport in Nanopores: Departure from Existing Paradigms”, Phys. Rev. Lett., 100, 236103-1 - 236103-4 (2008).
23.       Anil Kumar, A.V. and S.K. Bhatia, “Is Kinetic Molecular Sieving of Hydrogen Isotopes Feasible?”, Journal of Physical Chemistry C, 112, 11421-11426 (2008).
24.       Nguyen, T.X., N. Cohaut, J-S. Bae and S.K. Bhatia, " New Method for atomistic modeling of the Microstructure of Activated Carbons using Hybrid Reverse Monte Carlo Simulation”, Langmuir, 24, 7912-7922 (2008).
25.       Nguyen, T.X. and S.K. Bhatia, " Kinetic Restriction of Simple Gases in Porous Carbons: Transition State Theory Study”, Langmuir, 24, 146-154 (2008).
26.       Tran, K.N., A.J. Berkovich, A. Tomsett and S.K. Bhatia, “Crystalline Structure Transformations of Carbon Anodes during Gasificaton”, Energy & Fuels, 22, 1902-1910 (2008).
27.       Wallis, M.D., S. Sarathy, S.K. Bhatia, P. Massorotto, E. Kosior, A. Mercier, “Catalytic degradation of high density polyethylene in a reactive extruder”, In. Eng. Chem. Res., 47, 5175-5181 (2008). (Invited article in special issue honouring Prof. John P. O’Connel).
28.       Bhatia, S.K., and D. Nicholson, "Anomalous Transport in Molecularly Confined Spaces", J. Chem Phys., 127, 124701 (2007).
29.       Kowalczyk, P., L. Brualla, A. Żywociński and S.K. Bhatia, “Single-Walled Carbon Nanotubes: Efficient Nanomaterials for Separation and On-Board Vehicle Storage of Hydrogen and Methane Mixture at Room Temperature?”, J. Phys. Chem. C., 111, 5250-5257 (2007).
30.       Nicholson, T.M. and S.K. Bhatia, “Role of Electrostatic Effects in the Pure Component and Binary Adsorption of Ethylene and Ethane in Cu-Tricarboxylate Metal-Organic Framework”, Adsorption Sci. Technol., 25, 607-619 (2007). (Invited article in special issue honouring Prof. Wladislaw Rudzinski).
31.       Kowalczyk, P., P.A. Gauden, A.P. Terzyk and S.K. Bhatia, “Thermodynamics of Hydrogen Adsorption in Slit-Like Carbon Nanopores at 77 K. Classical Versus Path Integral Monte Carlo Simulations”, Langmuir, 23, 3666-3672 (2007).
32.       Gigras, A., S.K. Bhatia, A.V. Anil Kumar and A.L. Myers, “Feasibility of Tailoring for High Isosteric Heat to Improve Effectiveness of Hydrogen Storage in Carbons”, Carbon, 45, 1043-1050 (2007).
33.       Nguyen, T.X. and S.K. Bhatia, "Determination of Pore Accessibility in Disordered Nanoporous Materials”, J. Phys. Chem C., 111, 2212-2222 (2007).
34.       Tran, K.N., S.K. Bhatia and A. Tomsett, “Air Reactivity of Petroleum Cokes: Role of Inaccessible Porosity”, Ind. Eng. Chem. Res., 46, 3265-3274 (2007). (Invited article in special issue honouring Prof. M.M. Sharma).
35.       Wallis, M. and S.K. Bhatia, “Thermal Degradation of High Density Polyethylene in a Reactive Extruder”, Polym. Degrad. Stab., 92, 1721-1729 (2007).
36.       Nguyen, T.X. and S.K. Bhatia, “Pore Accessibility of N2 and Ar in Disordered Nanoporous Solids: Theory and Experiment”, Adsorption, 13, 307-314 (2007). (Special issue related to proceedings of international conference on Fundamentals of Adsorption).
37.       Anil Kumar, A.V., H. Jobic and S.K. Bhatia, “Quantum Effect Induced Kinetic Molecular Sieving of Hydrogen and Deuterium in Microporous Materials”, Adsorption, 13, 501-508 (2007). (Special issue related to proceedings of international conference on Fundamentals of Adsorption).
38.       Kowalczyk, P. and S.K. Bhatia, “Optimization of Slit-Pore Carbon Nanopores for Storage of Hythane Fuel at Ambient Temperature”, J. Phys. Chem. B, 110, 23770-23776 (2006).
39.       Nicholson, T.M. and S.K. Bhatia, “Electrostatically-Mediated Specific Adsorption of Small Molecules In Metallo-Organic Frameworks”, J. Phys. Chem B., 110, 24834-24836 (2006).
40.       Bae, J.S. and S.K. Bhatia, “High Pressure Adsorption of Methane and Carbon Dioxide on Coal”, Energy & Fuels, 20, 2599-2607 (2006). Energy & Fuels, 20, 2599-2607 (2006).
41.       Anil Kumar, A.V., H. Jobic and S.K. Bhatia, “Quantum Effects on Adsorption and Diffusion of Hydrogen and Deuterium in Microporous Materials”, J. Phys. Chem B., 110, 16666-71 (2006).
42.       Nguyen, T.X. S.K. Bhatia, S.K. Jain, and K.E. Gubbins, "Structure of Saccharose - based Carbon and Transport of Confined Fluids: Hybrid Reverse Monte Carlo Reconstruction and Simulation Studies”, Molecular Simulation, 32, 567-577 (2006).
43.       Anil Kumar, A.V. and S.K. Bhatia, “Mechanisms Influencing Levitation and the Scaling Laws in Nanopores: Oscillator Model Theory”, J. Phys. Chem. B., 110, 3109-3113 (2006).
44.       Bhatia, S.K. and A.L Myers, “Optimal Conditions for Adsorptive Storage”, Langmuir, 22; 1688-1700 (2006).
45.       Wallis, M. and S.K. Bhatia, “Kinetic Study of the Thermal Degradation of High Density Polyethylene”, Polym. Degrad. Stab., 91, 1476-1483 (2006).
46.       Bhatia, S.K., “Influence of Adsorbate Interaction on Transport in Confined Spaces”, Ads. Sci. Tech., 24, 101-116 (2006). (Invited review).
47.       Nguyen, T.X. and S.K. Bhatia, "Characterization of Heat-Treated Porous Carbons Using Argon Adsorption", Carbon, 44, 646-652 (2006).
48.       Bhatia, S.K. and D. Nicholson, “Transport of Simple Fluids in Nanopores: Theory and Simulation”, AIChE J, 52, 29-38 (2006).
49.       Nicholson, D. and S.K. Bhatia, “Scattering and Tangential Momentum Accommodation at a 2D Adsorbate-Solid Interface”, J. Memb. Sci., 275, 244-254 (2006).
50.       Kurniawan, Y., S.K. Bhatia and V. Rudolph, “Simulation of Binary Mixture Adsorption of Methane and Carbon Dioxide at Supercritical Conditions in Carbons”, AIChE J, 52, 957-967 (2006).
51.       Nicholson, D. and S.K. Bhatia, “Momentum Transfer Effects in the Transport at a Nano-patterned Surface”, Ads. Sci. Tech., 23, 633-642 (2005). (Invited article).
52.       Anil Kumar, A.V. and S.K. Bhatia, “Quantum Effect Induced Reverse Kinetic Molecular Sieving in Microporous Materials”, Phys. Rev. Lett., 95, 245901-1 - 245901-4 (2005).
53.       Jepps, O.G., S.K. Bhatia and D. Searles, “Effects of the Juxtaposition of Carbonaceous Slit-Pores on the Overall Transport Behaviour of Adsorbed Fluids”, Langmuir, 21, 229-239 (2005).
54.       Ding, L.P., Y.X. Yuan, S. Farooq and S.K. Bhatia, “A Heterogeneous Model for Gas Transport in Carbon Molecular Sieves”, Langmuir, 21,674-681 (2005).
55.       Bhatia, S.K., O. Jepps and D. Nicholson, “Adsorbate Transport in Nanopores”, Adsorption, 11, 443-447 (2005). (Special issue related to International Conference on Fundamentals of Adsorption).
56.       Bhatia, S.K., H. Chen and D.S. Sholl, “Comparisons of Diffusive and Viscous Contributions to Transport Coefficients of Light Gases in Single-Walled Carbon Nanotubes”, Molecular Simulation, 31, 643-649 (2005).
57.       Nguyen, T.X., S.K. Bhatia, and D. Nicholson, “Prediction of High Pressure Adsorption Equilibrium of Supercritical Gases Using Density Functional Theory”, Langmuir, 21, 3187-3197 (2005).
58.       Qiao, S., and S.K. Bhatia, ”Diffusion of n-decane in Nanoporous MCM-41 Silica”, Microporous and Mesoporous Materials, 86, 112-123 (2005).
59.       Qiao, S., and S.K. Bhatia, “Diffusion of Linear Paraffins in Nanoporous Silica”, Ind. Eng. Chem. Res., 44, 6477-6484 (2005). (Invited article in special issue honouring Prof. M.P. Dudukovic).
60.       Nguyen, T.X. and S.K. Bhatia, "Characterization of Activated Carbon Fibers Using Argon Adsorption", Carbon, 43, 775-785 (2005).
 
 

 

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