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Advance Multiscale Models of Molecular Solvation

August 22, 2016

MIE Assistant Professor Jaydeep Bardhan was awarded an $180K NSF grant for the creation of "hybrid mixed-resolution solvation models for chemical processing in ionic liquids."


Abstract Source: NSF

A major bottleneck in the quest for large-scale replacement of petroleum feedstocks with ones derived from cellulosic biomass is the difficulty posed by the physical, chemical, and biological pretreatments that are necessary for converting the native biomass into industrially-useful feedstocks. And while the mechanical and biological pretreatment routes are largely well understood, substantial uncertainty remains in how to chemically pretreat biomass to enable further processing. The goal of this collaborative project is to advance multiscale models of molecular solvation to better understand dissolution of cellulosic biomass in ionic liquids. Ionic liquids are an important class of materials, which have a broad spectrum of applications. The project will (i) apply multiscale solvent models to ionic liquids; (ii) establish the use of X-ray solution scattering experiments to validate multiscale models; (iii) apply these models to understand why small concentrations of dissolved water limit cellulose dissolution; and (iv) integrate research with education and outreach efforts to advance cross-disciplinary training and broaden STEM participation.

The proposed research will elucidate the fundamental relationships between ionic liquid structure and performance, and how these relationships depend on temperature and water content. These dependencies are key to enabling the rational engineering of ionic liquids for robust performance during chemical processing in ionic liquids. The computational techniques that will be developed will link the microscopic details with macroscopic behavior using a novel multiscale approach that drastically reduces the computational costs associated with atomistic molecular dynamics and coarse-grained simulations. By reducing the number of atoms present in the system, the cost of calculating electrostatic forces, the dominant cost in molecular dynamics simulations of charged systems, will be greatly reduced, allowing for much larger and longer simulations with the same set of available computational resources. This approach will allow for much more in-depth studies of the interactions between ionic liquids and cellulose than is currently possible. The ultimate objective is the identification of the dominant criteria for selecting ionic liquids that will enable the design of more economical and more efficient chemical processes for cellulose dissolution.