Related papers: A general thermodynamically consistent phase-field…
A polycrystalline solid is modelled as an ensemble of random irregular polyhedra filling the entire space occupied by the solid body, leaving no voids or flaws between them. Adjacent grains can slide with a relative velocity proportional to…
Synthesizing fully developed three-dimensional turbulent velocity fields remains a long-standing problem in fluid mechanics and an open challenge for generative modeling. The difficulty arises from the coexistence of extreme dimensionality,…
Starting from the detailed catalytic mechanism of a biocatalyst we provide a coarse-graining procedure which, by construction, is thermodynamically consistent. This procedure provides stoichiometries, reaction fluxes (rate laws), and…
Polymerization is a fundamental chemical process enabling large-scale production of material components across modern industries. By transforming a monomer mixture into a cross-linked polymer network, polymerization induces changes in…
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
Microscopic heat engines operate in regimes where thermodynamic quantities fluctuate strongly, making stochastic effects an essential aspect of their performance. However, existing geometric formulations of finite-time thermodynamics…
The sedimentation process of granular materials exists ubiquitously in nature and many fields which involve the solid-liquid separation. This paper employs the coupled computational fluid dynamics and discrete element method (CFD-DEM) to…
In this paper, an upwind GFDM is developed for the coupled heat and mass transfer problems in porous media. GFDM is a meshless method that can obtain the difference schemes of spatial derivatives by using Taylor expansion in local node…
Flow Matching (FM) is a simulation-free method for learning a continuous and invertible flow to interpolate between two distributions, and in particular to generate data from noise. Inspired by the variational nature of the diffusion…
We present several numerical results on granular mixtures. In particular, we examine the efficiency of diffusion as a mixing mechanism in these systems. The collisions are inelastic and to compensate the energy loss, we thermalize the…
Femtosecond laser surface processing (FLSP) is an emerging fabrication technique to efficiently control the surface morphology of many types of materials including metals. However, the theoretical understanding of the FLSP formation…
The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects…
When a metal is loaded mechanically at high temperatures, i.e. above 300 $^o$C, its grain microstructure evolves due to multiple physical mechanisms. Two of which are the curvature-driven migration of the grain boundaries due to increased…
Deep generative models have recently been applied to physical systems governed by partial differential equations (PDEs), offering scalable simulation and uncertainty-aware inference. However, enforcing physical constraints, such as…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
Thermal Energy Storage (TES) devices, which leverage the constant-temperature thermal capacity of the latent heat of a Phase Change Material (PCM), provide benefits to a variety of thermal management systems by decoupling the absorption and…
Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results…
Convection-diffusion equations arise in a variety of applications such as particle transport, electromagnetics, and magnetohydrodynamics. Simulation of the convection-dominated regime for these problems, even with high-fidelity techniques,…
We propose an energy-stable parametric finite element method (ES-PFEM) to discretize the motion of a closed curve under surface diffusion with an anisotropic surface energy $\gamma(\theta)$ -- anisotropic surface diffusion -- in two…