Related papers: A Simple and Effective Solution to the Constrained…
In this work, we propose a robust optimization approach to mitigate the impact of uncertainties in particle precipitation. Our model incorporates partial differential equations, more particular nonlinear and nonlocal population balance…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
We present high-accuracy correlated calculations of small Si$_x$H$_y$ molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis…
We propose an extension to recently developed Relativistic Lattice Boltzmann solvers (RLBM), which allows the simulation of flows close to the free streaming limit. Following previous works [Phys. Rev. C 98 (2018) 035201], we use product…
This paper presents an approach to enhance volume conservation in the immersed boundary (IB) method by using regularized delta functions derived from composite B-splines. The conventional IB method, while effective for fluid-structure…
In diffusion-based molecular communication, information is transferred from a transmitter to a receiver using molecular carriers. The low achievable data rate is the main disadvantage of diffusion-based molecular over radio-based…
In this paper, a new efficient and generalized consistency correction method for weakly-compressible smoothed particle hydrodynamics is proposed and successfully implemented in the simulation of violent free-surface flow exhibiting breaking…
One of the main challenges in diffusion-based molecular communication is dealing with the non-linearity of reaction-diffusion chemical equations. While numerical methods can be used to solve these equations, a change in the input signals or…
This paper establishes a global bias-correction divide-and-conquer (GBC-DC) rule for biased estimation under the case of memory constraint. In order to introduce the new estimation, a closed representation of the local estimators obtained…
We extended the existing methodology in Bound-to-Bound Data Collaboration (B2BDC), an optimization-based deterministic uncertainty quantification (UQ) framework, to explicitly take into account model discrepancy. The discrepancy was…
It is the purpose of this work to develop new approach for chemical compositional reservoir simulation, which may be regarded as a sequential method. The development process can be roughly divided into the following two stages: (1)…
The performance of interFoam (a widely used solver within OpenFOAM package) in simulating the propagation of water waves has been reported to be sensitive to the temporal and spatial resolution. To facilitate more accurate simulations, a…
Model predictive control (MPC) is an optimization-based control strategy with broad industrial adoption. Unfortunately, the required computation time to solve the receding-horizon MPC optimization problem can become prohibitively large for…
This paper presents a re-formulation of the boundary integral method (BIM) for the Debye-Huckel model of molecular and colloidal electrostatics that removes the mathematical singularities that have been accepted as an intrinsic part of the…
For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while allowing for the free exchange of molecules between open…
We propose enforcing constraints on Model-Based Diffusion by introducing emerging barrier functions inspired by interior point methods. We demonstrate that the standard Model-Based Diffusion algorithm can lead to catastrophic performance…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
Immersed boundary methods are extensively used for simulations of dynamic solid objects interacting with fluids due to their computational efficiency and modelling flexibility compared to body-fitted grid methods. However, thin geometries,…
Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…