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In this paper, we present TLBfind, a GPU code for simulating the hydrodynamics of droplets along with a dynamic temperature field. TLBfind hinges on a two-dimensional multi-component lattice Boltzmann (LB) model simulating a concentrated…
We propose a grid-like computational model of tubular reactors. The architecture is inspired by the computations performed by solvers of partial differential equations which describe the dynamics of the chemical process inside a tubular…
Present study explores the capability of the pseudopotential-based thermal lattice Boltzmann (LB) model in emulating the underlying thermohydrodynamics of flow boiling in a narrow fluidic channel. In contrary to the conventional…
We propose a computational method to simulate anomalous self-diffusion in a simple liquid. The method is based on a molecular dynamics simulation on which we impose the following two conditions: firstly, the inter-particle interaction is…
Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering.…
Liquid shells (e.g. double emulsions, vesicles etc.) are susceptible to interfacial instability and rupturing when driven out of mechanical equilibrium. This poses a significant challenge for the design of liquid shell based micro-machines,…
Tubular lattices are ubiquitous in nature and technology. Microtubules and nanotubes of all kinds act as important pillars of biological cells and the man-made nano-world. We show that when prestress is introduced in such structures,…
Faults are complex systems embedded in an evolving medium fractured by seismic ruptures. This off-fault damage zone is shown to be thermo-hydro-mechano-chemically coupled to the main fault plane by a growing number of studies. Yet,…
A theoretical model of stabilization of a microtubule assembly due to microtubule-associated-proteins(MAP) is presented. MAPs are assumed to bind to the microtubule filaments, thus preventing their disintegration following hydrolysis and…
We propose the quantitative mean-field theory of mechanical unfolding of a globule formed by long flexible homopolymer chain collapsed in poor solvent and subjected to extensional deformation. We demonstrate that depending on the degree of…
In purely non-dissipative systems, Lagrangian and Hamiltonian reduction have proven to be powerful tools for deriving physical models with exact conservation laws. We have discovered a hint that an analogous reduction method exists also for…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
Developing materials that can withstand the intense environments of nuclear fusion reactors is critical in developing long-term commercial viability for energy production. Tungsten is the primary candidate as a plasma facing material due to…
This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…
The self-propelled motion of microscopic bodies immersed in a fluid medium is studied using molecular dynamics simulation. The advantage of the atomistic approach is that the detailed level of description allows complete freedom in…
Physical models of biological systems can become difficult to interpret when they have a large number of parameters. But the models themselves actually depend on (i.e. are sensitive to) only a subset of those parameters. Rigorously…
A microtubule (MT) is a hollow tube of approximately 25 nm diameter. The two ends of the tube are dissimilar and are designated as `plus' and `minus' ends. Motivated by the collective push and pull exerted by a bundle of MTs during…
Vulcanian explosive eruption, which is a nonlinear and nonequilibrium abrupt dynamics of magma-gas mixture, is modeled by a two-component Lennard-Jones particle system. Molecular-dynamics simulation of a shock-tube experiment gives…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived with machine learning…