Understanding the Dissolution of Lignin in Deep Eutectic Solvents Using Molecular Dynamics

Project description

Lignocellulose biomass is a renewable resource which has the potential to sustainably displace petrochemical resources. However, the first step to achieve this is to fractionate (pre-treat) the biomass into its major components, namely, cellule, lignin, and hemicellulose. Currently, the most optimal and operational pretreatment process is pulping of wood and other biomass for the manufacturing of paper, however, only 35% of the material is yielded, whereas the rest is incinerated. Furthermore, this process uses an extensive amount of alkaline chemicals and tons of water. This calls for a need for new pre-treatment techniques which are efficient, cost-effective, and scalable, nevertheless competing with the well-established existing alkaline pretreatment.

Deep eutectic solvents (DESs) are an innovative class of natural solvents that could be designed using green chemistry. These solvents involve the combination of selected compounds that could enhance the pre-treatment process for a greener and more sustainable industry. These solvents have shown a unique ability to dissolve/ mildly fractionate biomass components under cost-effective experimental conditions. The potential of DESs as a pretreatment has attracted attention for almost a decade. However, it is still not clear how different components of DESs interact with biomass, specifically lignin in the biomass. These investigations were mainly hampered by several experimental challenges, such as the composition and structural variations of different biomass, the interaction of lignin with different DESs, and most notably, the way how different DESs interact with lignin bound within the biomass.

Addressing all these challenges, this project aims to develop an understanding of the dissolution and depolymerization of lignin (bound within biomass) in DESs using molecular dynamics (MD) simulations. This would be achieved through three main objectives. Firstly, the suitability of new combinations of green designer solvents for lignin dissolution would be explored with the help of MD. Secondly, a comprehensive understanding of the interaction mechanism of these DESs with lignin would be studied using molecular dynamics and fundamental models would be developed. And lastly, the models would be tested for lignin bound in biomass and would be correlated with experimental analysis pre-treatment of biomass with the selected DES systems.
Overall, the significant outcome of this project would be identifying solvents that are efficient for pretreatment for any biorefinery and biomass-based applications.

Over the last decade, Prof. Darren Martin’s team at UQ has demonstrated that non-wood biomass such as sorghum can be pretreated and refined into microcellulose, nano cellulose and lignin in a more sustainable manner. The team also has bountiful experience in using these biomass components for several applications in the fields of paper and packaging, agriculture, biomedical applications, composites, rheology modifiers, etc. The UQ team also has all facilities and equipment for refining and pre-treating biomass according to the traditional and alternative methods.

Prof. Hemant Kashyap has more than 15 years of experience in multiscale simulation techniques such as molecular dynamics. His group has significantly contributed to the understanding of the microscopic properties of DESs and other such systems. Apart from the HPC facility at IITD, his group has its own computer cluster to benchmark the initial simulations.

Outcomes

This project would enable the pre-treatment of biomass for the paper industry and biomass-based technologies to be more sustainable by developing an understanding of feasible pre-treatment technology for wood and biomass materials. This would be achieved by developing an in-depth understanding of the dissolution and depolymerization of Lignin in Deep Eutectic Solvents using molecular dynamics.

The focus would be on the following areas:
1. Designing and developing an effective combination of deep eutectic solvents for lignin dissolution.
2. Comprehensive theoretical understanding of lignin solubilization in designer deep eutectic solvent systems and for developing optimal solvents.
3. Facilitating the developed understanding of dissolving and depolymerizing lignin from molecular dynamics onto lignin bound in biomass.

Essential capabilities

Excellent academic record with First Class in all previous degrees (CGPA of more than or equal to 7.0 or 70% marks). Qualified GATE with Score >500 or has CSIR/UGC/ICAR/ICMR/DST-INSPIRE fellowship.

Desireable capabilities

Experience on Molecular Dynamics (MD) simulations and computer programming is desirable but not limited to.

Expected qualifications (Course/Degrees etc.)

B. Tech/M. Tech/M. Sc. in Chemistry/Physics/ Materials Science/Chemical Engg.

Additional information for applicants

note: i-students must have own scholarship to apply (CSIR, UCG-NET, etc)