Related papers: A Nonlocal size modified Poisson-Boltzmann Model a…
Complex colloidal fluids, such as emulsions stabilized by complex shaped particles, play an important role in many industrial applications. However, understanding their physics requires a study at sufficiently large length scales while…
An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the electric field on the solute-solvent interface that is exact…
Electrospray ion-beam deposition (ES-IBD) is a versatile tool to study structure and reactivity of molecules from small metal clusters to large protein assemblies. It brings molecules gently into the gas phase where they can be accurately…
In this article, we develop goal-oriented error indicators to drive adaptive refinement algorithms for the Poisson-Boltzmann equation. Empirical results for the solvation free energy linear functional demonstrate that goal-oriented…
Cosmological determinations of the number of relativistic neutrino species, $N^{ }_{\rm eff}$, are becoming increasingly accurate, and further improvements are expected both from CMB and BBN data. Given this context, we update the…
In the analysis of composite materials with heterogeneous microstructures, full resolution of the heterogeneities using classical numerical approaches can be computationally prohibitive. This paper presents a micromechanics-enhanced finite…
The numerical solutions of nonlocal and local Boltzmann kinetic equations for the simulation of peripheral and central heavy ion reactions are compared. The experimental finding of enhancement of mid-rapidity matter shows the necessity to…
The osmotic virial coefficient $B_2$ of globular protein solutions is calculated as a function of added salt concentration at fixed pH by computer simulations of the ``primitive model''. The salt and counter-ions as well as a discrete…
Strongly coupled immersed boundary (IB) methods solve the nonlinear fluid and structural equations of motion simultaneously for strongly enforcing the no-slip constraint on the body. Handling this constraint requires solving several large…
When nanoparticles (NPs) are introduced into a biological solution, layers of biomolecules form on their surface, creating a corona. Understanding how the structure of the protein evolves into the corona is essential for evaluating the…
Intensity estimation is a common problem in statistical analysis of spatial point pattern data. This paper proposes a nonparametric Bayesian method for estimating the spatial point process intensity based on mixture of finite mixture (MFM)…
In this paper, we examine a number of additive and multiplicative multilevel iterative methods and preconditioners in the setting of two-dimensional local mesh refinement. While standard multilevel methods are effective for uniform…
In this paper, we first extend the micro-macro decomposition method for multiscale kinetic equations from the BGK model to general collisional kinetic equations, including the Boltzmann and the Fokker-Planck Landau equations. The main idea…
Bayesian Physics Informed Neural Networks (BPINN) have attracted considerable attention for inferring the system states and physical parameters of differential equations according to noisy observations. However, in practice, Hamiltonian…
Shape coexistence has been a subject of great interest in nuclear physics for many decades. In the context of the nuclear shell model, intruder excitations may give rise to remarkably low-lying excited $0^+$ states associated with different…
A variational approach is used to develop a robust numerical procedure for solving the nonlinear Poisson-Boltzmann equation. Following Maggs et al., we construct an appropriate constrained free energy functional, such that its…
We develop a fully discrete, semi-implicit mixed finite element method for approximating solutions to a class of fourth-order stochastic partial differential equations (SPDEs) with non-globally Lipschitz and non-monotone nonlinearities,…
High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on…
We introduce a new method, based on alternating optimization, for compact representation of spin Hamiltonians and solution of linear systems of algebraic equations in the tensor train format. We demonstrate the method's utility by…
Computational methods are needed to differentiate the small fraction of missense mutations that contribute to disease by disrupting protein function from neutral variants. We describe several complementary methods using large-scale homology…