The University of Queensland

Site-selective Mg-doping regulated charge storage in NaFe2PO4(SO4)2 for high energy sodium-ion batteries

Pinjari, Sharad Dnyanu, Dutta, Ravi C., Chen, Shuimei, Mudavath, Purandas, Huang, Xiaodan, Bell, John, Bhatia, Suresh K., Nanjundan, Ashok Kumar and Gaddam, Rohit Ranganathan (2024). Site-selective Mg-doping regulated charge storage in NaFe2PO4(SO4)2 for high energy sodium-ion batteries. Chemical Engineering Journal, 493 152485, 1-11. doi: 10.1016/j.cej.2024.152485

Influence of polymer support on gas transport in ultrathin zeolite membranes

Zuluaga-Bedoya, Christian C., Dutta, Ravi C., Monsalve-Bravo, Gloria M. and Bhatia, Suresh K. (2024). Influence of polymer support on gas transport in ultrathin zeolite membranes. Journal of Membrane Science, 697 122510, 1-17. doi: 10.1016/j.memsci.2024.122510

Interpreting gas sorption isotherms in glassy polymers using a Bayesian framework: a view on parameter uncertainty propagation into mixture sorption predictions

Monsalve-Bravo, Gloria M., Dutta, Ravi C., Zuluaga-Bedoya, Christian C., Adams, Matthew P., Smart, Simon, Konarova, Muxina and Bhatia, Suresh K. (2024). Interpreting gas sorption isotherms in glassy polymers using a Bayesian framework: a view on parameter uncertainty propagation into mixture sorption predictions. Journal of Membrane Science, 689 122159, 122159. doi: 10.1016/j.memsci.2023.122159

Structure and ion transport in super-concentrated water-in-salt electrolytes: insights from molecular dynamics simulations

Dutta, Ravi C. and Bhatia, Suresh K. (2023). Structure and ion transport in super-concentrated water-in-salt electrolytes: insights from molecular dynamics simulations. Electrochimica Acta, 462 142772, 1-13. doi: 10.1016/j.electacta.2023.142772

On the origin of interfacial resistance in ideal nanomaterials

Bhatia, Suresh K. and Dutta, Ravi C. (2023). On the origin of interfacial resistance in ideal nanomaterials. The Journal of Physical Chemistry C, 127 (4), 2035-2044. doi: 10.1021/acs.jpcc.2c07828

Enhanced electrocatalytic CO2 conversion to CH4 via molecular engineering on copper salphen complexes

Zhao, Qinglan, Wang, Yian, Zhu, Shangqian, Delmo, Ernest P., Cui, Yingdan, Lin, Ting, Dutta, Ravi C., Li, Jiadong, Xiao, Fei, Li, Tiehuai, Wang, Yinuo, Jang, Juhee, Wei, Qiliang, Chen, Guangyu and Shao, Minhua (2022). Enhanced electrocatalytic CO2 conversion to CH4 via molecular engineering on copper salphen complexes. The Journal of Physical Chemistry C, 126 (41), 17502-17509. doi: 10.1021/acs.jpcc.2c05522

Correction to “System size-dependent transport properties in materials of nanoscale dimension”

Dutta, Ravi C., Zuluaga-Bedoya, Christian C. and Bhatia, Suresh K. (2022). Correction to “System size-dependent transport properties in materials of nanoscale dimension”. The Journal of Physical Chemistry Part C, 126 (7), 3796-3796. doi: 10.1021/acs.jpcc.2c00706

Nonuniformity of transport coefficients in ultrathin nanoscale membranes and nanomaterials

Zuluaga-Bedoya, Christian C., Dutta, Ravi C. and Bhatia, Suresh K. (2021). Nonuniformity of transport coefficients in ultrathin nanoscale membranes and nanomaterials. ACS Applied Materials and Interfaces, 13 (49) acsami.1c18659, 59546-59559. doi: 10.1021/acsami.1c18659

Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method

Baptista, L. A., Dutta, R. C., Sevilla, M., Heidari, M., Potestio, R., Kremer, K. and Cortes-Huerto, R. (2021). Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method. Journal of Physics: Condensed Matter, 33 (18) 184003. doi: 10.1088/1361-648x/abed1d

System size-dependent transport properties in materials of nanoscale dimension

Dutta, Ravi C., Zuluaga-Bedoya, Christian C. and Bhatia, Suresh K. (2021). System size-dependent transport properties in materials of nanoscale dimension. The Journal of Physical Chemistry C, 125 (12) acs.jpcc.2c00706, 6963-6974. doi: 10.1021/acs.jpcc.1c01043

Interfacial engineering of MOF-based mixed matrix membrane through atomistic simulations

Dutta, Ravi C. and Bhatia, Suresh K. (2019). Interfacial engineering of MOF-based mixed matrix membrane through atomistic simulations. The Journal of Physical Chemistry C, 124 (1) acs.jpcc.9b09384, 594-604. doi: 10.1021/acs.jpcc.9b09384

Multiscale simulation of gas transport in mixed-matrix membranes with interfacial polymer rigidification

Monsalve-Bravo, Gloria M., Dutta, Ravi C. and Bhatia, Suresh K. (2019). Multiscale simulation of gas transport in mixed-matrix membranes with interfacial polymer rigidification. Microporous and Mesoporous Materials, 296 109982, 109982. doi: 10.1016/j.micromeso.2019.109982

Interfacial barriers to gas transport: probing solid-gas interfaces at the atomistic level

Dutta, Ravi C. and Bhatia, Suresh K. (2019). Interfacial barriers to gas transport: probing solid-gas interfaces at the atomistic level. Molecular Simulation, 45 (14-15), 1-15. doi: 10.1080/08927022.2019.1635694

Atomistic Investigation of Mixed-Gas Separation in a Fluorinated Polyimide Membrane

Dutta, Ravi C. and Bhatia, Suresh K. (2019). Atomistic Investigation of Mixed-Gas Separation in a Fluorinated Polyimide Membrane. ACS Applied Polymer Materials, 1 (6) acsapm.9b00146, 1359-1371. doi: 10.1021/acsapm.9b00146

Interfacial barriers to gas transport in zeolites: distinguishing internal and external resistances

Dutta, Ravi C. and Bhatia, Suresh K. (2018). Interfacial barriers to gas transport in zeolites: distinguishing internal and external resistances. Physical Chemistry Chemical Physics, 20 (41), 26386-26395. doi: 10.1039/c8cp05834b

Structure and Gas Transport at the Polymer-Zeolite Interface: Insights from Molecular Dynamics Simulations

Dutta, Ravi C and Bhatia, Suresh K (2018). Structure and Gas Transport at the Polymer-Zeolite Interface: Insights from Molecular Dynamics Simulations. ACS Applied Materials and Interfaces, 10 (6), 5992-6005. doi: 10.1021/acsami.7b17470

Transport diffusion of light gases in polyethylene using atomistic simulations

Dutta, Ravi C. and Bhatia, Suresh K. (2017). Transport diffusion of light gases in polyethylene using atomistic simulations. Langmuir, 33 (4), 936-946. doi: 10.1021/acs.langmuir.6b04037

Corrigendum to: "Wetting transition of water on graphite and boron-nitride surfaces: a molecular dynamics study" [Fluid Phase Equilib. 302 (2011) 310-315]

Dutta, Ravi C., Khan, Sandip and Singh, Jayant K. (2012). Corrigendum to: "Wetting transition of water on graphite and boron-nitride surfaces: a molecular dynamics study" [Fluid Phase Equilib. 302 (2011) 310-315]. Fluid Phase Equilibria, 334, 205-205. doi: 10.1016/j.fluid.2012.08.018

Wetting transition of water on graphite and boron-nitride surfaces: a molecular dynamics study

Dutta, Ravi C., Khan, Sandip and Singh, Jayant K. (2011). Wetting transition of water on graphite and boron-nitride surfaces: a molecular dynamics study. Fluid Phase Equilibria, 302 (1-2), 310-315. doi: 10.1016/j.fluid.2010.07.006

A molecular dynamics simulation approach towards designing of drug formulations: Case study of anti-cancer drug (taxol)

Purohit, A., Dutta, R. C. and Rai, B. (2013). A molecular dynamics simulation approach towards designing of drug formulations: Case study of anti-cancer drug (taxol). Computational Molecular Science and Engineering Forum 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future, San Francisco, United States, 3 - 8 November 2013. New York, NY, United States: AIChE.

A molecular modeling approach towards engineering of polymer nanogels for controlled drug delivery

Dutta, R. C. and Rai, Beena (2013). A molecular modeling approach towards engineering of polymer nanogels for controlled drug delivery. 2013 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2013, Washington, DC United States, 2013. Austin, TX United States: Nano Science and Technology Institute.

Interfacial structure of polymers near a surface: a molecular dynamics study

Dutta, Ravi Chandra (2019). Interfacial structure of polymers near a surface: a molecular dynamics study. PhD Thesis, School of Chemical Engineering, The University of Queensland. doi: 10.14264/uql.2020.26