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Dilip Gersappe

Publications and source records attributed to Dilip Gersappe.

3 recordsLinked to original sources

A Scalable OpenLB LAMMPS Framework for Fully Resolved Simulations of Hindered Settling of Arbitrary Non-Spherical Particles

Hindered settling of non spherical particles remains significantly less understood than spherical particles due to the computational challenges in resolving the complex contact mechanics and hydrodynamic interactions. In this paper, we present a scaleable fluid structure interaction (FSI) framework coupling the open-source LBM software in OpenLB with the Discrete Element Method (DEM) implemented in LAMMPS to simulate arbitrary shaped rigid bodies in a fluid. Particle contacts are captured using a multi-sphere "clump" representation in DEM, while particle geometries are resolved on the fluid grid via voxelization. We validate our model against single and multi-particle benchmarks, and proceed to study the hindered setttling of cubes in systems containing upto 100,000 cubes. Our simulations show distinct differences between the settling of cubes and sphere, as cubes form pronounced coordination shells without face-parallel contact, in contrast to the contact-dominated clustering observed in spheres. Our results find that correlation length in velocity fluctuations scale with system size even for the largest system studied. These findings highlight the role of particle morphology in suspension dynamics and demonstrate a robust framework for simulating large-scale geotechnical and particulate flows.

physics.flu-dyn

Tetrahedral linkage as an intrinsic measure of glycan antifreeze behavior

Antifreeze materials prevent ice-formation by disrupting the ice-formation by binding to certain ice-planes. Cellulose, the most abundant biopolymer, has shown the ability to bind to ice-planes but the exact mechanism of this binding is far from being understood. Molecular dynamics simulations are used to investigate the hydration water of chains of cellulose-type glycans and its significance in the expression of the antifreeze behavior of sugar-derivatives found in some antifreeze materials. We find that glycans are able to prevent water from freezing near its surface by preventing their rearrangement to achieve a highly tetrahedral structure at temperatures well-below the freezing point of water. This validates our hypothesis on the role of tetrahedral coordination based on previous $\textit{ab initio}$ calculations that demonstrated cellulose prefers to bind to ice basal and prismatic planes using a tetrahedral geometry. Our findings suggest that the tetrahedral ordering of water around glycans is the key to understanding and designing cellulose-based antifreeze materials.

cond-mat.soft

Interfacial Slip in Sheared Polymer Blends

We have developed a dynamic self-consistent field theory, without any adjustable parameters, for unentangled polymer blends under shear. Our model accounts for the interaction between polymers, and enables one to compute the evolution of the local rheology, microstructure and the conformations of the polymer chains under shear self-consistently. We use this model to study the interfacial dynamics in sheared polymer blends and make a quantitative comparison between this model and Molecular Dynamics simulations. We find good agreement between the two methods.

cond-mat.soft