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A method is proposed to approximate the unlimited subcritical set of Mayer`s reducible cluster integrals (i.e., the power coefficients of the known virial expansions for pressure and density in powers of activity) on the basis of…
One of main obstacles in verifying the energy dissipation laws of implicit-explicit Runge-Kutta (IERK) methods for phase field equations is to establish the uniform boundedness of stage solutions without the global Lipschitz continuity…
The striking behavior of water has deserved it to be referred to as an "anomalous" liquid. The water anomalies are greatly amplified in metastable (supercooled/stretched) regions. This makes difficult a complete experimental description…
A recent version of statistical associating fluid theory (SAFT), namely SAFT2, is coupled with the van der Waals and Platteeuw theory to study the alkane hydrate phase equilibrium conditions. The model is found to provide an accurate…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
We introduce an alternative to the method of matched asymptotic expansions. In the "traditional" implementation, approximate solutions, valid in different (but overlapping) regions are matched by using "intermediate" variables. Here we…
We develop a computational method based on Dissipative Particle Dynamics (DPD) that introduces solvent hydrodynamic interactions to coarse-grained models of solutes, such as ions, molecules, or polymers. DPD-solvent (DPDS) is a fully…
This paper presents a new resolution strategy for multi-scale streamer discharge simulations based on a second order time adaptive integration and space adaptive multiresolution. A classical fluid model is used to describe plasma…
This paper extends the sample complexity theory for ill-posed inverse problems developed in a recent work by the authors [`Compressed sensing for inverse problems and the sample complexity of the sparse Radon transform', J. Eur. Math. Soc.,…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
Sampling Boltzmann probability distributions plays a key role in machine learning and optimization, motivating the design of hardware accelerators such as Ising machines. While the Ising model can in principle encode arbitrary optimization…
We propose a new approach for data-driven automated discovery of isotropic hyperelastic constitutive laws. The approach is unsupervised, i.e., it requires no stress data but only displacement and global force data, which are realistically…
Diffusion Inverse Solvers (DIS) are designed to sample from the conditional distribution $p_{\theta}(X_0|y)$, with a predefined diffusion model $p_{\theta}(X_0)$, an operator $f(\cdot)$, and a measurement $y=f(x'_0)$ derived from an unknown…
The minimal density model for negative streamer ionization fronts is investigated. An earlier moving boundary approximation for this model consisted of a "kinetic undercooling" type boundary condition in a Laplacian growth problem of…
Understanding dielectric spectra can reveal important information about the dynamics of solvents and solutes from the dipolar relaxation times down to electronic ones. In the late 1970s, Hubbard and Onsager predicted that adding salt ions…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
The problem of calculation of the reflectivity of non-ideal shock-compressed plasmas is revisited. The dielectric formalism based on the method of moments incorporating exact asymptotic forms and sum rules is applied to the new experimental…
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate that the interactions of charged…
Scale-resolving flow simulations often feature several million [thousand] spatial [temporal] discrete degrees of freedom. When storing or re-using these data, e.g., to subsequently train some sort of data-based surrogate or compute…
A novel finite element framework is proposed for the numerical simulation of two phase flows with surface tension. The Level-Set (LS) method with piece-wise quadratic (P2) interpolation for the liquid-gas interface is used in order to reach…