2016

Research Articles

 

Zeolite Membrane

[191] N. Mittal, P. Bai, A. Kelloway, J.I. Siepmann, P. Daoutidis, and M. Tsapatsis, "A Mathematical Model for Zeolite Membrane Module Performance and its use for Techno-economic Evaluation of Improved Energy Efficiency Hybrid Membrane-Distillation Processes for Butane Isomer Separations" J. Membr. Sci. 520, 434-449 (2016) DOI: 10.1016/j.memsci.2016.06.041

Oxidation Catalysis

[190] K.D. Vogiatzis, E. Haldoupis, D.J. Xiao, J.R. Long, J.I. Siepmann, and L. Gagliardi, "Accelerated Computational Analysis of Metal−organic Frameworks for Oxidation Catalysis" J. Phys. Chem. C 120, 18707-18712 (2016). DOI: 10.1021/acs.jpcc.6b07115

Tortuous Diffusion Pathways

[189] P. Bai, E. Haldoupis, P.J. Dauenhauer, M. Tsapatsis, and J.I. Siepmann, Understanding Diffusion in Hierarchical Zeolites with House-of-cards Nanosheets" ACS Nano 10, 7612-7618 (2016). DOI: 10.1021/acsnano.6b02856

First-principles Monte Carlo simulations of reaction equilibria in compressed vapors

[188] E.O. Fetisov, I-F.W. Kuo, C. Knight, J. VandeVondele, T. Van Voorhis, and J.I. Siepmann, "First-principles Monte Carlo simulations of reaction equilibria in compressed vapors," ACS Central Science 2, 409-415 (2016). DOI: 10.1021/acscentsci.6b00095

CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

[187] J. Borycz, D. Tiana, E. Haldoupis, J.C. Sung, O.K. Farha, J.I. Siepmann, and L. Gagliardi, "CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)," J. Phys. Chem. C 120, 12819-12830 (2016). DOI: 10.1021/acs.jpcc.6b02235

Molecular simulation of olefin oligomer blend phase behavior

[186] Q.P. Chen, J.D. Chu, R.F. DeJaco, T.P. Lodge, and J.I. Siepmann, "Molecular simulation of olefin oligomer blend phase behavior," Macromolecules 49, 3975-3985 (2016). DOI: 10.1021/acs.macromol.6b00394

Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas [185] M. Shah, M. Tsapatsis, and J. I. Siepmann, "Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas," Angew. Chem. Int. Ed. 55, 5938-5942 (2016). DOI: 10.1002/anie.201600612

 

Structure and Phase Behavior of Mixed Self-Assembled Alkanethiolate Monolayers on Gold Nanoparticles: A Monte Carlo Study [184] E. Fetisov and J. Ilja Siepmann, "Structure and Phase Behavior of Mixed Self-Assembled Alkanethiolate Monolayers on Gold Nanoparticles: A Monte Carlo Study," J. Phys. Chem. B 120, 1972-1978 (2016). DOI: 10.1021/acs.hpcb.5b09975
Adsorptive Separation of 1-Butanol from Aqueous Solutions Using MFI- and FER-Type Zeolite Frameworks: A Monte Carlo Study [183] R. F. DeJaco, P. Bai, M. Tsapatsis, and J. I. Siepmann, "Adsorptive Separation of 1-Butanol from Aqueous Solutions Using MFI- and FER-Type Zeolite Frameworks: A Monte Carlo Study," Langmuir, 32, 2093-2101 (2016). DOI: 10.1021/acs.langmuir.5b04483
182 [182] D.B. Harwood, C.J. Peters, and J.I. Siepmann, "A Monte Carlo simulation study of the liquid–liquid equilibria for binary dodecane/ethanol and ternary dodecane/ethanol/water mixtures," Fluid Phase Equil., 407, 269-279 (2016). DOI: 10.1016/j.fluid.2015.07.011