Density functional theory (DFT) is a quantum-mechanical atomistic simulation method to compute a wide variety of properties of almost any kind of atomic system: molecules, crystals and surfaces. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

DFT can handle essentially any element in the periodic table in any kind of atomic arrangement, without the need for experimental input parameters, DFT has strong predictive power, even for completely new molecules or materials. In this way, atomistic simulations can reduce development time and cost by down-selection of promising material candidates prior to going into the lab and dealing with expensive and possibly hazardous chemicals with unknown properties and behavior. Using high-performance computer (HPC) clusters, a single person can screen hundreds or even thousands of materials in parallel, vastly outnumbering the number of experiments a human can perform at the same time.

One of the principal tools in the theoretical study of molecules is the method of molecular dynamics simulations (MD). This computational method calculates the time dependent behavior of a molecular system. MD simulations have provided detailed information on the fluctuations and conformational changes with time. These methods are now routinely used to investigate the structure, dynamics and thermodynamics of molecules and their complexes.

Nano-scale Molecular dynamics (NAMD) with AMBER force field have been used in our research.

Deep eutectic solvents are systems formed from a eutectic mixture of Lewis or Bronsted acids and bases which can contain a variety of anionic and/or cationic species.They are classified as types of ionic solvents with special properties. They incorporate one or more compound in a mixture form, to give a eutectic with a melting point much lower than either of the individual components.

Liquid–liquid extraction (LLE), also known as solvent extraction and partitioning, is a method to separate compounds or metal complexes, based on their relative solubilities in two different immiscible liquids, usually water (polar) and an organic solvent (non-polar). There is a net transfer of one or more species from one liquid into another liquid phase, generally from aqueous to organic. The transfer is driven by chemical potential, i.e. once the transfer is complete, the overall system of protons and electrons that make up the solutes and the solvents are in a more stable configuration (lower free energy). The solvent that is enriched in solute(s) is called extract. The feed solution that is depleted in solute(s) is called the raffinate.

This is the main aspects of environmental engineering science and technology focus on environmental and water pollution and measurement of water quality. which includes biological oxygen demand, chemical oxygen demand, bacteriological measurements, heavy metals, effect of pollution on streams, lakes, and oceans, bio-degradation, population responses, and exposure and latency. There are various measures of air, water and soil pollution, which topics are covered.