MELT Lab

Multiscale Engineering Lab for Thermofluids (MELT) Laboratory

Welcome to the Multiscale Engineering Lab for Thermo-fluids (MELT) Laboratory

At the MELT Lab, we are dedicated to advancing computational research at the intersection of molecular dynamics, nanoscale heat transfer, and biomedical engineering. Our mission is to develop innovative, simulation-driven solutions that tackle some of the most pressing challenges in mechanical and biomedical systems.

Our research focuses on building sophisticated force field models for water, enabling high-fidelity studies of evaporation phenomena across multiple scales—from the atomic level (sub-nanometers) to microscale domains. We employ an integrated toolkit that includes molecular dynamics simulations, machine learning, and metaheuristic optimization techniques to solve complex problems. These range from maximizing heat flux in next-generation liquid cooling systems to unraveling the molecular mechanisms behind venous thromboembolism and fibrin clot behavior.

At MELT, we are equally committed to education and mentorship. We provide a collaborative environment where both graduate and undergraduate students engage directly in cutting-edge research. Students gain valuable experience in high-performance computing, data-driven modeling, and interdisciplinary problem-solving, preparing them for careers in industry, academia, and national labs.

Through our work, we strive to push the frontiers of thermofluid sciences, nanotechnology, and computational biomedicine—bringing together theory, simulation, and application in a truly interdisciplinary spirit.

Force Field Development for Water

Morse-D is a upgraded CGMD model for water that I developed based on the below shown optimization technique. A detailed discussion on it is given in the paper: Yesudasan, S., Averett, R., & Chacko, S. (2020). Machine Learned Coarse Grain Water Models for Evaporation Studies. Preprints. https://doi.org/10.20944/preprints202007.0126.v1

Morse-D Parameters

Research Grants (Awarded from 2021 to till date)

Sumith Yesudasan (PI), Summer 2025, Summer Research Grant, Funding Agency: University of New Haven
Sumith Yesudasan (PI), Summer 2025, Research Fund Award, Funding Agency: University of New Haven
Sumith Yesudasan (PI), Fall 2024 “Thermal design of Biomedical Device for DNA detection”, Funding Agency: 12-15 Molecular Diagnostics
Sumith Yesudasan (PI), Thomas Filburn, Spring 2024, "University of New Haven/ University of Hartford and Industrial Partners Collaborative Nuclear Fellowship Program Applied Research in Fabrication, Testing and Simulation of Nuclear Power Systems.", Funding Agency: US Nuclear Regulatory Commission ($400k)
Sumith Yesudasan (PI), Fall 2023, "Testing Passive Radiative Cooling for Spacecraft Thermal Protection", Funding Agency: NASA CT Space Grant.
Sumith Yesudasan (PI), Fall 2023, "Incorporating the philosophy of Entrepreneurial-Minded Learning (EML) by emphasizing the concept of learning through failure in Instrumentation Course.", Funding Agency: Office of the Dean, Tagliatela College of Engineering, University of New Haven.
Sumith Yesudasan (PI), Spring 2023, "Experimental Investigation of Cooling Efficiency of Liquid Cooling Computers", Funding Agency: Office of Research and Sponsored Programs, SHSU.
Sumith Yesudasan (PI), Fall 2021, "Interfacing Arduino Microcontroller with Mechatronics Systems", Funding agency: STEM center, SHSU.
Ulan Dakeev (PI), Sumith Yesudasan (Co-PI) and Elizabeth Gross (Co-PI), 2021-22, "Navigation through AR: Development of Augmented Reality Application (ARNavi) to Improve Navigation in Gresham Library", Funding agency: Office of Research and Sponsored Programs, SHSU.
Reg Pecen (PI), Sumith Yesudasan (Co-PI), Faruk Yildiz (Co-PI), Ulan Dakeev (Co-PI), 2021-2022, "Design and Implementation of Senior Design (Capstone) Curriculum for Engineering Technology Majors", Funding agency: Professional & Academic Center for Excellence, SHSU.
Sumith Yesudasan (PI), Spring 2021, "Smart Heating and Ventilation System development for urban Houses", Funding agency: STEM center, SHSU.
Actively contributed to the NSF funded proposal #1454450 as a PhD candidate, "Experimental and Numerical Study of Nanoscale Evaporation Heat Transfer for Passive-Flow Driven High-Heat Flux Devices", 2015 (NSF ID : 000804582) (Status: Funded)

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

2014 - 2023 Member of American Society of Mechanical Engineers (ASME)
Life Member of Society for Mathematical Biology (SMB)

Videos

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