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Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
Optimization problems constrained by high-dimensional, time-dependent partial differential equations require repeated forward and sensitivity solves, making high-fidelity optimization computationally prohibitive in many-query design and…
A density-based topology optimization framework is developed to manipulate characteristic modes of conducting surfaces. The adjoint sensitivity analysis provides an efficient computation of the material gradient utilized by the local…
We present a framework for fine-tuning flow-matching generative models to enforce physical constraints and solve inverse problems in scientific systems. Starting from a model trained on low-fidelity or observational data, we apply a…
We consider a high-dimensional random constrained optimization problem in which a set of binary variables is subjected to a linear system of equations. The cost function is a simple linear cost, measuring the Hamming distance with respect…
We model a microchannel cooling system and consider the optimization of its shape by means of shape calculus. A three-dimensional model covering all relevant physical effects and three reduced models are introduced. The latter are derived…
We propose a method to accurately and efficiently identify the constitutive behavior of complex materials through full-field observations. We formulate the problem of inferring constitutive relations from experiments as an indirect inverse…
Dissipative particle dynamics (DPD) does not conserve energy and this precludes its use in the study of thermal processes in complex fluids. We present here a generalization of DPD that incorporates an internal energy and a temperature…
In this work, we present a solution to the challenging problem of reconstructing liquids from image data. The challenges in reconstructing liquids, which is not faced in previous reconstruction works on rigid and deforming surfaces, lies in…
This study demonstrates how the adjoint-based framework traditionally used to compute gradients in PDE optimization problems can be extended to handle general constraints on the state variables. This is accomplished by constructing a…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
A finite element based computational scheme is developed and employed to assess a duality based variational approach to the solution of the linear heat and transport PDE in one space dimension and time, and the nonlinear system of ODEs of…
Thermodynamic formulas for investigating systems with density and/or temperature dependent particle masses are generally derived from the fundamental derivation equality of thermodynamics. Various problems in the previous treatments are…
We investigate the effect of a temperature gradient on oil recovery in a two-dimensional pore-network model. The oil viscosity depends on temperature as, $\mu_o=exp(B/T)$, where $B$ is a physico-chemical parameter depending on the type of…
Modeling physical phenomena like heat transport and diffusion is crucially dependent on the numerical solution of partial differential equations (PDEs). A PDE solver finds the solution given coefficients and a boundary condition, whereas an…
We consider the steady heat transfer between a collection of impermeable obstacles immersed in an incompressible 2D potential flow, when each obstacle has a prescribed boundary temperature distribution. Inside the fluid, the temperature…
We consider a thermodynamically consistent model for thermoviscoplasticity. For the related PDE system, coupling the heat equation for the absolute temperature, the momentum balance with viscosity and inertia for the displacement variable,…
In order to better understand micromechanical phenomena such as viscoelasticity and plasticity, the thermomechanical viewpoint is of prime importance but requires calorimetric measurements to be performed during a deformation process.…
The work explores a specific scenario for structural computational optimization based on the following elements: (a) a relaxed optimization setting considering the ersatz (bi-material) approximation, (b) a treatment based on a nonsmoothed…
Mantle convection simulations are an essential tool for understanding how rocky planets evolve. However, the poorly known input parameters to these simulations, the non-linear dependence of transport properties on pressure and temperature,…