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We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...
Three-dimensional thermo-mechanical stress analysis of composite joints with bi-adhesive bonding is presented using the full layerwise theory. Based on three-dimensional elasticity theory, sets of fully coupled governing differential equations are derived ...
Monte Carlo simulations are used to systematically investigate the effects of structural topology on the thermodynamics of n-alkanes adsorbed at Bronsted protons in zeolites having one-dimensional channel systems. In zeolites without cages, the enthalpy an ...
Accurate thermodynamic descriptions are a key ingredient to kinetic theories that describe the mesoscale evolution of a solid undergoing ordering or decomposition reactions. We introduce a general approach to identify order parameters for order-disorder re ...
In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can ...
Reduced basis methods are popular for approximately solving large and complex systems of dierential equations. However, conventional reduced basis methods do not generally preserve conservation laws and symmetries of the full order model. Here, we present ...
We report on a combined computational and experimental examination of coherent precipitation in a Mg-Nd alloy, a prototypical Mg-rare earth alloy. Three-dimensional phase field simulations are conducted to predict the composition and morphology of precipit ...
Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...
The use of low-dimensional dynamical systems as reduced models for plasma dynamics is useful as solving an initial value problem requires much less computational resources than fluid simulations. We utilize a data-driven modeling approach to identify a red ...
Learning Tomography (LT) is a nonlinear optimization algorithm for computationally imaging three-dimensional (3D) distribution of the refractive index in semi-transparent samples. Since the energy function in LT is generally non-convex, the solution it obt ...