Publications

This page is no longer updated. Check out my research group website for my latest publications.

Book Chapter

[1] K. Shi (corr. author), E.E. Santiso, K.E. Gubbins, “Current Advances in Characterization of Nano-porous Materials: Pore Size Distribution and Surface Area”, Chapter 12 in Porous Materials: Theory and Its Application for Environmental Remediation, Springer (2021) 315-340. [link][PDF_Chapter_12][PDF_full_book]

Peer-reviewed Journals

2023

[18] K. Shi, Z. Li, D.M. Anstine, D. Tang, C.M. Colina, D.S. Sholl, J.I. Siepmann, and R.Q. Snurr, "Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials". J. Chem. Theory Comput, in press (2023). [link][PDF]

[17] N.S. Bobbitt, K. Shi, B.J. Bucior, H. Chen, N. Tracy-Amoroso, Z. Li, Y. Sun, J.H. Merlin, J.I. Siepmann, D.W. Siderius, R.Q. Snurr, "MOFX-DB: An Accessible Online Database of Computational Adsorption Data for Nanoporous Materials". Journal of Chemical & Engineering Data, in press (2023). [link][PDF]

[16] K. Shi (corr. author), E.R. Smith, E.E. Santiso, and K.E. Gubbins, "A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges". Journal of Chemical Physics, 158 (2023) 040901. Invited Perspective and Journal Cover. [link][PDF]

2021

[15] K. Shi (corr. author), E.E. Santiso, and K.E. Gubbins, "Can we define a unique microscopic pressure in inhomogeneous fluids?". Journal of Chemical Physics, 154 (2021) 084502. [link][PDF]

2020

[14] P. Montero de Hijes, K. Shi, E.G. Noya, E.E. Santiso, K.E. Gubbins, E. Sanz and C. Vega, "The Young–Laplace equation for a solid–liquid interface". Journal of Chemical Physics, 153 (2020) 191102. [link][PDF]

[13] K. Shi (corr. author), Y. Shen, E.E. Santiso, K.E. Gubbins, "Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube". Journal of Chemical Theory and Computation, 16 (2020) 5548-5561. [link][PDF]

[12] S. Wang, K. Shi, A. Tripathi, U. Chakraborty, G.N. Parsons, S.A. Khan, "Designing PIM-1 Microfibers with Tunable Morphology and Porosity via Controlling Solvent/Nonsolvent/Polymer Interactions". ACS Applied Polymer Materials, 2 (2020) 2434-2443. [link][PDF]

[11] Y. Long, J.C. Palmer, B. Coasne, K. Shi, M. Sliwinska-Bartkowiak and K.E. Gubbins, “Reply to the ‘Comment on “Pressure enhancement in carbon nanopores: a major confinement effect”’ by D. van Dijk, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/C9CP02890K”. Physical Chemistry Chemical Physics, 22 (2020) 9826-9830. [link][PDF]

[10] J.D. Schneible, K. Shi, A.T. Young, S. Ramesh, N. He, C.E. Dowdey, R.L. Lilova, W. Gao, E.E. Santiso, M. Daniele and S. Menegatti, "Modified Graphene Oxide (GO) Particles in Peptide Hydrogels: A Hybrid System Enabling Scheduled Delivery of Synergistic Combinations of Chemotherapeutics", Journal of Materials Chemistry B, 8 (2020) 3852-3868. [link][PDF]

[9] K. Shi, E.E. Santiso and K.E. Gubbins, "Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces", Langmuir, 36 (2020) 1822-1838. [link][PDF]

[8] Z. Dai, D. Lee, K. Shi, S. Wang, H. Barton, J. Zhu, J. Yan, Q. Ke, G.N. Parsons, "Fabrication of Freestanding Metal Organic Framework Predominant Hollow Fiber Mat and Its Potential Applications in Gas Separation and Catalysis", Journal of Materials Chemistry A, 8 (2020) 3803-3813. [link][PDF]

[7] C. Cutright, Z. Brotherton, L. Alexandera, J. Harris, K. Shi, S. Khan, J. Genzer, S. Menegatti, "Packing density, homogeneity, and regularity: quantitative correlations between topology and thermoresponsive morphology of PNIPAM-co-PAA microgel coatings", Applied Surface Science, 508 (2020) 145129. [link][PDF]

2019

[6] K. Shi, E.E. Santiso, K.E. Gubbins, "Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces", Langmuir, 35 (2019) 5975–5986. [link][PDF]

2018

[5] K.E. Gubbins, K. Gu, L. Huang, Y. Long, J.M. Mansell, E.E. Santiso, K. Shi, M. Śliwińska-Bartkowiak, D. Srivastava, "Surface-Driven High-Pressure Processing", Engineering, 4 (2018) 311–320. [link][PDF]

[4] K. Shi, K. Gu, Y. Shen, D. Srivastava, E.E. Santiso, K.E. Gubbins, “High-density equation of state for a two-dimensional Lennard-Jones solid”, Journal of Chemical Physics, 148 (2018) 174505. [link][PDF]

2016

[3] Y. Xu, K. Shi, S. Zhao, X. Guo, J. Wang, "Block length determines the adsorption dynamics mode of triblock copolymers to a hydrophobic surface", Chemical Engineering Science, 142 (2016) 180–189. [link][PDF]

2015

[2] B. Zhan, K. Shi, Z. Dong, W. Lv, S. Zhao, X. Han, H. Wang, H. Liu, "Coarse-grained simulation of polycation/DNA-like complexes: role of neutral block", Molecular Pharmaceutics, 12 (2015) 2834–2844. [link][PDF]

[1] K. Shi, C. Lian, Z. Bai, S. Zhao, H. Liu, "Dissipative particle dynamics study of the water/benzene/caprolactam system in the absence or presence of non-ionic surfactants", Chemical Engineering Science, 122 (2015) 185–196. [link][PDF]