Related papers: Quantized Method Solution for Various Fluid-Solid …
Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have…
We present a generalized kinetic model for gas-solid heterogeneous reactions taking place at the interface between two phases. The model studies the reaction kinetics by taking into account the reactions at the interface, as well as the…
We propose a fluid-rigid body interaction benchmark problem, consisting of a solid spherical obstacle in a Newtonian fluid, whose centre of mass is fixed but is free to rotate. A number of different problems are defined for both two and…
This paper deals with uncertain parabolic fluid flow problem where the uncertainty occurs due to the initial conditions and parameters involved in the system. Uncertain values are considered as fuzzy and these are handled through a recently…
We present some qualitative aspects concerning the solution to the mathematical model describing the dynamical behavior of the reversible chemical reaction SO2(g)+1/2O2(g)<=>SO3(g) carried out in a catalytic reactor used in the process of…
Numerical simulations for flow and transport in subsurface porous media often prove computationally prohibitive due to property data availability at multiple spatial scales that can vary by orders of magnitude. A number of model order…
We introduce a method-of-lines formulation of the closest point method, a numerical technique for solving partial differential equations (PDEs) defined on surfaces. This is an embedding method, which uses an implicit representation of the…
In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…
A common paradigm used in the construction of equations of state is to decompose the thermodynamics into a superposition of three terms: a static-lattice cold curve, a contribution from the thermal motion of the nuclei, and a contribution…
Quantum Molecular Dynamics (QMD) calculations of central collisions between heavy nuclei are used to study fragment production and the creation of collective flow. It is shown that the final phase space distributions are compatible with the…
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with a large system size at moderate computational costs, the…
This paper studies a model of two-phase flow with an immersed material viscous interface and a finite element method for numerical solution of the resulting system of PDEs. The interaction between the bulk and surface media is characterized…
In this work, we obtain the numerical temperature field to a thermally developing fluid flow inside parallel plates problem with a quantum computing method. The physical problem deals with the heat transfer of a steady state,…
In this article, we present a numerical approach to ensure the preservation of physical bounds on the solutions to linear and nonlinear hyperbolic convection-reaction problems at the discrete level. We provide a rigorous framework for error…
Surfaces serve as highly efficient catalysts for a vast variety of chemical reactions. Typically, such surface reactions involve billions of molecules which diffuse and react over macroscopic areas. Therefore, stochastic fluctuations are…
We investigate a one-dimensional model describing the motion of liquid drops sliding down an inclined plane (the so-called quasi-static approximation model). We prove existence and uniqueness of a solution and investigate its long time…
The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…
QubitSolve is working on a quantum solution for computational fluid dynamics (CFD). We have created a variational quantum CFD (VQCFD) algorithm and a 2D Software Prototype based on it. By testing the Software Prototype on a quantum…
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…