Molecular Engineering and Liquid Thermal (MELT) Laboratory

Welcome to the Molecular Engineering and Liquid Thermal (MELT) Laboratory, a hub of computational research focused on exploring molecular dynamics, nanoscale heat transfer, and related areas. At MELT, our goal is to contribute innovative solutions in mechanical and biomedical engineering, aiming to advance technology through our research.

Our work is centered on developing advanced models of water's force fields, enabling us to study evaporation across various scales, from the tiny world of sub-nanometers to the broader scope of micrometers. We utilize a diverse array of techniques, including meta heuristic optimization, machine learning, and molecular dynamics simulations, to address complex questions. These include exploring the limits of liquid cooling's heat flux in electronics and understanding the molecular mechanisms behind venous thromboembolism.

We at MELT believe strongly in the value of student participation. Our lab offers a comprehensive educational experience for both graduate and undergraduate students, providing opportunities for hands-on involvement in forefront research and development. Our commitment to advancing knowledge in heat transfer and biomedical research is reinforced by our focus on collaborative and interdisciplinary methods.

Force Field Development for Water

Morse-D Parameters

Research Grants (Awarded from 2021 to till date)

Funding Agencies

Past Research (Completed)

1. Multiscale Modeling of Thrombosis

Understanding the mechanics behind the formation of thrombo-embolisms can improve the existing thrombolytic therapies and can be helpful in treating patients with deep vein thrombosis and hyper-coagulable blood. Our objective was to develop models integrating the molecular scales and continuum scales to predict the ablation of the thrombus from the vascular walls and how it is related to the formation of embolisms.

2. Reactive Coarse Grain MD method for Fibrin

As the first step towards the multiscale model of thrombosis, we created a reactive molecular dynamics method for coarse grain fibrinogen molecules. This customized force field could simulate the fibrin clot formation, its branching and continuous fiber formation etc, which are in qualitative agreement with the experimental results. We also performed confocal microscopy imaging of the fibrin clots (shown in green on the right) which shows the interconnected networks of fibrin polymer. 

3. Molecular Mechanics of Fibrinogen and Hemoglobin 

Mechanical properties play an important role in determining the state of a blood clot, which can embolize or dissolve normally in an event of vascular injury. To understand this, we have characterized the molecular level mechanical properties of the hemoglobin - a major constituent of red blood cells. Our in silico studies show that the hemoglobin which is commonly referred to as a globular protein is in fact having anisotropic properties.

4. Self Assembly and Spontaneous Sickle Fiber Formation

Sickle cell disease is caused due to the mutation of the hemoglobin. This causes the polymerization of the hemoglobins forming long strands which distorts the shape of the hemoglobin into a sickle. We developed accurate coarse grain models of sickle hemoglobin which can simulate the spontaneous nucleus formation and self assembly of them into long strands and effectively capturing the mechanical deformation or sickling of the red blood cells.

5. Solid-Liquid Heat Transfer in MD simulations

Ultra fast heat removal will become a necessity in the industries like solar thermal conversion and integrated chip cooling. To achieve high heat fluxes, one promising technology is the passive cooling methods at nanoscale. With our molecular dynamics studies, we have estimated that ultra high heat fluxes can be removed from very hot surfaces effectively using passive flows.

6. Fast Local Pressure  Estimation for LAMMPS

Estimating local continuum level thermodynamic properties like pressure, density, surface tension and temperature are essential to couple molecular level simulations with continuum scale simulations. Currently, the AtC package in LAMMPS performs this task at the expense of high computational power in 3D. For systems with 2D inhomogeneity, often we need only 2D pressure. To address this, we have developed a highly efficient 2D local pressure estimation algorithm which can act as a post processing tool for LAMMPS.

Professional Memberships