Research projects

 

 

NEW!   My Pore Size Distribution code

 

Templated Mesoporous Materials

Template Mesoporous Materials (TMMs) were first discovered in 1969 [1], but came into limelight in the 1990s, with the discovery of MCM-41 by MOBIL researchers [2]. TMMs are nanostructured materials synthesized by polymerizing silicates and other inorganic oxides (metal oxides) around a surfactant liquid crystal phase. Their pore sizes range from 2 nm to 50 nm. It is interesting to note that, the pore morphology in these materials is highly tunable by varying the surfactant and solvent concentrations. Therefore a fundamental understanding of surfactant self assembly is needed in order to predict the properties of these materials from the synthesis conditions.

Fig. 1. Synthesis of surfactant templated mesoporous materials. A surfactant-oil-water solution forms self assembled structures known as micelles. Adding silica to this mixture produces ordered liquid crystals. Silica polymerizes around these liquid crystal structures forming a solid network. The final material can be separated from the surfactants and solvents by calcination and drying.

 

Notable work in these areas (modeling of MCM-41 [3,4]) were done by Dr. Flor Siperstein, a former Gubbins group member. The current work can be divided into two parts.

1. Mesoscale modeling of TMMs such as MCF and SBA-15 using Lattice Monte Carlo simulations.

2. Developing realistic atomistic models of the above materials from the mesoscale models and studying adsorption and freezing inside the nanopores.

1

2

For 1, click here

For 2, click here

 

3. As part of the Ph.D. work, I devised a technique to compute the pore size distributions of model materials in a fast and efficient way. This link will take you to the page that describes the technique. Also, you may download the C++ code that I wrote.

 

4. My current work involves studying the structure and dynamics of membrane proteins using molecular simulations. This section will be updated in future.

My list of publications (new)

 

 

[[1]] V. Chiola, J. E. Ritsko and C. D. Vanderpool, US Patent No. 3 556 725 (1971).

[2] C. T. Kresge, M. E. Leonowicz, W. J. Roth, J. C. Vartuli and J. S. Beck, Nature 359 (1992) 710.

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

[3] F. R. Siperstein and K. E. Gubbins, Mol. Sim. 27 (2001) 339.

[4] F. R. Siperstein and K. E. Gubbins, Langmuir 19 (2003) 2049.

 

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