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The prediction of organic reaction outcomes is a fundamental problem in computational chemistry. Since a reaction may involve hundreds of atoms, fully exploring the space of possible transformations is intractable. The current solution…
Many robotics tasks, such as path planning or trajectory optimization, are formulated as optimal control problems (OCPs). The key to obtaining high performance lies in the design of the OCP's objective function. In practice, the objective…
We present an experimental system of networks of coupled non-linear chemical reactors, which we theoretically model within a reaction-diffusion framework. The networks consist of patterned arrays of diffusively coupled nanoliter-scale…
The study demonstrates the capabilities of a vector-based approach for calculating stoichiometric coefficients in chemical equations, using black powder as an illustrative example. A method is proposed for selecting and constraining…
The massive integration of distributed energy resources changes the operational demands of the electric power distribution system, motivating optimization-based approaches. The added computational complexities of the resulting optimal power…
With distributed generation highly integrated into the grid, the transmission-distribution-coupled AC OPF (TDOPF) becomes increasingly important. This paper proposes a response-function-based coordination method to solve the TDOPF.…
We consider a problem of nuclear waste contamination. It takes into account the thermal effects. The temperature and the contaminant's concentration fulfill convection-diffusion-reaction equations. The velocity and the pressure in the flow…
Reaction networks are widely used models to describe biochemical processes. Stochastic fluctuations in the counts of biological macromolecules have amplified consequences due to their small population sizes. This makes it necessary to favor…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
We study the well-posedness of a nonlinear reaction diffusion partial differential equation system on the half-line coupled with a stochastic dynamical boundary condition, a random system arising from the description of the chemical…
This paper develops the concept of decomposition for chemical reaction networks, based on which a network decomposition technique is proposed to capture the stability of large-scale networks characterized by a high number of species, high…
We present a fully computable a posteriori error estimator for piecewise linear finite element approximations of reaction-diffusion problems with mixed boundary conditions and piecewise constant reaction coefficient formulated in arbitrary…
We study a system of reaction-diffusion equations posed on a bounded domain composed of subdomains separated by a connected network with a metric graph structure. The reaction-diffusion dynamics with anisotropic diffusion on the graph edges…
Large time dynamics of reaction-diffusion systems modeling some irreversible reaction networks are investigated. Depending on initial masses, these networks possibly possess boundary equilibria, where some of the chemical concentrations are…
For reaction-diffusion processes without exclusion, in which the particles can exist in the same site of a one-dimensional lattice, we study all the integrable models which can be obtained by imposing a boundary condition on the master…
We prove the existence of solutions of a cross-diffusion parabolic population problem. The system of partial differential equations is deduced as the limit equations satisfied by the densities corresponding to an interacting particles…
We investigate the emergence of sustained spatio-temporal behaviors in reaction-phase separation systems. We focus on binary systems, in which either one or both species can phase separate, and we discuss the stability of the homogeneous…
In this paper we present a mathematical model for the electrochemical deposition aimed at the production of inverse opals. The real system consists of an arrangement of sub micrometer spheres, through which the species in an electrolytic…
The distribution network restoration problem is by nature a mixed integer and non-linear optimization problem due to the switching decisions and Optimal Power Flow (OPF) constraints, respectively. The link between these two parts involves…
In this article we extend the results presented in Ref. [Phys. Rev. A 76, 032101 (2007)] to treat quantitatively the effects of reservoirs at finite temperature in a bosonic dissipative network: a chain of coupled harmonic oscillators…