The main focus of the Computational Laboratory for Porous Materials is nanoporous materials, solids with pores of 100 nanometers and below. Such materials play a significant role in both nature and technology. Synthetic nanoporous materials are employed in the chemical industry as adsorbents, catalysts and separation membranes, among other uses. Naturally occurring nanoporous materials include coal and shale, key fuels in the production of energy. Another research focus is soot agglomerates, which are not porous, but rather nanostructured materials with features on the same scale as nanoporous solids. We work on the wide spectrum of phenomena related to the interfaces between these nanoporous or nanostructured solids and fluids: fluids adsorption, fluids transport and the propagation of ultrasound in fluid-saturated porous media, to name a few. Our approaches are mainly theoretical; we use various modeling techniques to represent phenomena at the nanoscale: Monte Carlo simulations, molecular dynamics, density functional theory and finite element analysis.
A brief description of each of the projects is given below.
Note for potential graduate and undergraduate researchers: we are always looking for strong candidates to join the group. The list of the possible projects is not limited to the ones above. Interested candidates should email to Dr. Gennady Gor firstname.lastname@example.org with a short cover letter and a CV. Although most of the projects involve collaborations with experimental groups at NJIT and beyond, our research is purely theoretical and computational. Thus strong math skills is a necessary condition to join the group, programming experience is a plus.
Compressibility of a fluid in a porous medium determines the response of the medium to mechanical loads, and acoustic waves propagation in particular. If the pores of the medium are in the nanometer range, many thermodynamic properties of the fluid confined in such pores are altered, and the fluid compressibility is not an exception. We study the compressibility of simple and complex fluids in confinement using molecular simulations and relate in order to predict the wave propagation in fluid-saturated nanoporous media.
Researchers: Chris Dobrzanski, Nick Corrente, Max Maximov Collaborators: Boris Gurevich, Patrick Huber
Morphological Changes of Atmospheric Black Carbon
Soot is a major environmental pollutant with impacts ranging from air quality and human health to climate. The extent of these impacts depends on the microstructure of soot nanoparticles and their surface properties. The soot microstructure is complex, with nanoparticles being fractal aggregates of graphitic spherules mixed with organic and inorganic combustion products or other atmospheric chemicals.
On top of it, soot nanoparticles often change structure when interacting with chemicals adsorbed on their surface. The main goal of this project is to develop a molecular-based model for soot nanoparticles restructuring (Gor's group) and verify it against experimental measurements (Khalizov's group).
Publications: Chen, C.; Enekwizu, O. Y.; Fan, X.; Dobrzanski, C. D.; Ivanova, E. V.; Ma, Y.; Gor, G. Y.; Khalizov, A. F. "Single parameter for predicting the morphology of atmospheric black carbon", Environ. Sci. Technol., 2018, 52(24), 14169-14179, DOI: 10.1021/acs.est.8b04201
Researchers: Ogo Enekwizu (Khalizov's group), Chris Dobrzanski Collaborators: Alexei Khalizov
Adsorption-Induced Deformation of Nanoporous Materials
When a solid surface accommodates guest molecules, they induce noticeable stresses to the surface and cause its strain. Nanoporous materials have high surface area and, therefore, are very sensitive to this effect called adsorption-induced deformation. In recent years, there has been significant progress in both experimental and theoretical studies of this phenomenon, driven by the development of new materials as well as advanced experimental and modeling techniques. Also, adsorption-induced deformation has been found to manifest in numerous natural and engineering processes, e.g., drying of concrete, water-actuated movement of non-living plant tissues, change of permeation of zeolite membranes, swelling of coal and shale, etc. Our goal is to develop a quantitative molecular-based model for this phenomenon.
Publications: Yurikov, A.; Lebedev, M.; Gor, G. Y.; Gurevich, B. "Sorption-Induced Deformation and Elastic Weakening of Bentheim Sandstone", J. Geophys. Res. Solid Earth, 2018, 123(10), 8589-8601 DOI: 10.1029/2018JB016003 Balzer, C.; Waag, A. M.; Gehret, S.; Reichenauer, G.; Morak, R.; Ludescher, L.; Paris, O.; Putz, F.; Elsaesser, M.; Husing, N.; Bernstein, N.; Gor, G. Y.; Neimark, A. V. "Adsorption-induced deformation of hierarchically-structured mesoporous silica - effect of local anisotropy", Langmuir, 2017, 33 (22), p. 5592-5602, DOI: 10.1021/acs.langmuir.7b00468 Gor, G. Y.; Huber, P.; Bernstein, N. "Adsorption-Induced Deformation of Nanoporous Materials - a Review", Appl. Phys. Rev., 2017, 4, 011303, DOI: 10.1063/1.4975001
Researchers: Alina Emelianova, Lukas Ludescher Collaborators: Oskar Paris, Gudrun Reichenauer, Patrick Huber
New Methods for Characterization of Porous Materials
Porous materials have myriad of applications. Nowadays, materials are carefully tailored for each application. Materials scientists and chemist need precise tools for characterization of the synthesized samples, to determine the surface area, pore morphology, pore size distribution, etc. Gas adsorption has been utilized for this purpose. We develop theoretical models of gas adsorption in porous materials, as well as employ new phenomena for characterization purposes (such as ultrasound or adsorption-induced deformation).
Publications: Galukhin, A. V.; Bolmatenkov, D.; Emelianova, A.; Zharov, I.; Gor, G. Y., "Porous Structure of Silica Colloidal Crystals", Langmuir, 2019, DOI: 10.1021/acs.langmuir.8b03476
Researchers: Alina Emelianova, Max Maximov Collaborators: Andrey Galukhin, Ilya Zharov
New Algorithms for VLE (Vapor-Liquid Equilibrium) Calculations
Phase equilibria, and vapor-liquid equilibrium in particular is of utmost importance for many chemical processes. The Holy Grail here is to be able to predict the phase equilibrium of pure species and mixtures knowing just their molecular structure. One of the general approaches to this problem is based on the so-called Monte Carlo molecular simulation. We are exploring new Monte Carlo methods for robust predictions of phase equilibria.
Researchers: Max Maximov
Heat and Mass Transport in Systems with Phase Change
Any phase transition starts with appearance of small nuclei of the new phase. It will be droplets in the case of condensation, bubbles in the case of boiling, etc. Then these nuclei grow due to the transport of matter to its surface. The transport problems during the growth of the particles of the new phase is challenging due to the boundary conditions at the phase boundary. Such problems are challenging for both analytical and numerical solutions, and we are working on developing both.