(10c) Molecular Modeling and Simulation for Carbon Capture and Sequestration

Jiang, H., Princeton University
Carbon capture and sequestration (CCS) covers broad aspects of chemical, material, petroleum and geological engineering including phase equilibrium, gas separation, fluid transport in confinement, and reaction kinetics. The design of an energy efficient CCS process requires knowledge for complex fluid and solid mixtures involving water, carbon dioxide, heavy organic compounds, electrolytes. Novel materials, for example ionic liquids, polymeric membranes, or metal organic frameworks also have been proposed for the relevant separations. Molecular-level modeling and simulation are valuable alternatives to experimental studies for these complex systems, and their ability to access microscopic time and length scales makes it an ideal tool to understand phenomenon that happens at molecular level, for example transport of hydrocarbon in nanopores and carbon dioxide diffusion through membranes.

Research Interests:

My current research focuses on the modeling and simulation of thermophysical properties for CCS related systems. During my postdoctoral training in the group of Prof. A. Z. Panagiotopoulos at Princeton University, I applied molecular dynamics and Monte Carlo simulation techniques to study the mixture of carbon dioxide, water and electrolytes in order to understand the phase behaviors and transport properties of such system under the pressure and temperature conditions of geologic carbon dioxide storage. In particular, I have evaluated existing molecular models and developed new polarizable molecular force fields that substantially improve the accuracy of the simulations. [1,2] I have also developed molecular equation of state to characterize the mixture of carbon dioxide and geologic formation brines. [3] I did my doctoral studies under the supervision of Prof. Hertanto Adidharma at University of Wyoming. During my PhD studies, I developed statistical associating fluid theory to study the phase equilibria of gas hydrates under the influence of aqueous ionic liquid solutions, [4] and I received the outstanding dissertation award from University of Wyoming.

In the future, I plan to apply my expertise in molecular modeling and simulation to energy and CCS related problems. First, in order to improve the quality of simulations for mixtures of polar / nonpolar components, I plan to develop polarizable molecular models for components in flue and sour gas, and for liquid absorbents, such as ionic liquids. I also plan to develop molecular thermodynamic models for adsorption process using novel materials, such as molecular sieve. Second, I am interested in the modeling and simulation of thermodynamic and flow properties for water, electrolytes, carbon dioxide, and organic matters in geologic confinement with the aim of understanding important phenomenon in shale gas recovery and carbon dioxide geologic sequestration. Third, I plan to apply molecular simulation techniques to aid the design of ionic liquids as low dosage kinetic inhibitors of natural gas hydrate, which is a major flow assurance challenge for offshore oil and gas production.

Teaching Interests:

In addition to my research, I have experience in both teaching and mentoring students. At University of Wyoming, I taught "Introduction to Chemical Engineering Computing" for two semesters as temporary lecturer, and guest-lectured other undergraduate and graduate courses in both Chemical and Petroleum Engineering. At Princeton University, I mentored two undergraduate students for their research projects, and one of the project led to a journal publication. In the future, I have interests in teaching chemical thermodynamics, statistical mechanics and molecular simulation methods.


  1. Jiang, H.; Moultos, O. A.; Economou, I. G.; Panagiotopoulos, A. Z. Gaussian-Charge Polarizable and Non-Polarizable Models for CO2. Journal of Physical Chemistry B. 2016, 120, 984-994.

  2. Jiang, H.; Mester, Z.; Moultos, O. A.; Economou, I. G.; Panagiotopoulos, A. Z. Thermodynamic and Transport Properties of H2O+NaCl from Polarizable Force Fields. Journal of Chemical Theory and Computation. 2015, 11, 3802.

  3. Jiang, H.; Panagiotopoulos, A. Z.; Economou, I. G. Modeling of CO2 Solubility in Single and Mixed Electrolyte Solutions Using Statistical Associating Fluid Theory. Geochimica et Cosmochimica Acta. 2016, 176, 185-197.

  4. Jiang, H.; Adidharma, H. Thermodynamic Modeling of Aqueous Ionic Liquid Solutions and Prediction of Methane Hydrate Dissociation Conditions in the Presence of Ionic Liquid. Chemical Engineering Science, 2013,102, 24-31.â?¨


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