Related papers: An optimization approach to study the phase changi…
In this paper, we present a new implementation of the Multicomponent Potential Theory of Adsorption model. The proposed interpretation establishes a clear cut between parameters that depends on the adsorbent from those depending on the…
A recently introduced particle-based model for fluid dynamics with effective excluded volume interactions is analyzed in detail. The interactions are modeled by means of stochastic multiparticle collisions which are biased and depend on…
Mixtures of several macromolecular species can lead to the formation of higher-order structures that often display non-ideal mixing behavior. In this work, we propose a minimal model of a quaternary system which considers the formation of a…
Theoretical work has shed light on the phase behavior of idealized mixtures of many components with random interactions. But typical mixtures interact through particular physical features, leading to a structured, non-random interaction…
This study presents a methodology for surrogate optimization of cyclic adsorption processes, focusing on enhancing Pressure Swing Adsorption units for carbon dioxide ($CO_{2}$) capture. We developed and implemented a multiple-input,…
Designing civil structures such as bridges, dams or buildings is a complex task requiring many synergies from several experts. Each is responsible for different parts of the process. This is often done in a sequential manner, e.g. the…
In the study of trapped two-component Bose gases, a widely used dynamical protocol is to start from the ground state of a one-component condensate and then switch half the atoms into another hyperfine state. The slightly different…
A large variety of dynamical systems, such as chemical and biomolecular systems, can be seen as networks of nonlinear entities. Prediction, control, and identification of such nonlinear networks require knowledge of the state of the system.…
We explore phase behaviour of a binary colloidal system under external spatially periodic modulation. We perform Monte Carlo simulation on a binary mixture of big and small repulsive Lennard-Jones particles with diameter ratio 1:2. We…
Understanding the high-pressure phase behavior of carbon dioxide-hydrocarbon mixtures is of considerable interest owing to their wide range of applications. Under certain conditions, these systems are not amenable to direct visual…
Integrating microbial activity into underground hydrogen storage models is crucial for simulating long-term reservoir behavior. In this work, we present a coupled framework that incorporates bio-geochemical reactions and compositional flow…
Multicomponent systems are ubiquitous in nature and industry. While the physics of few-component liquid mixtures (i.e., binary and ternary ones) is well-understood and routinely taught in undergraduate courses, the thermodynamic and kinetic…
Intermittent renewable energy resources like wind and solar pose great uncertainty of multiple time scales, from minutes to years, on the design and operation of power systems. Energy system optimization models have been developed to find…
In topology optimization of compliant mechanisms, the specific placement of boundary conditions strongly affects the resulting material distribution and performance of the design. At the same time, the most effective locations of the loads…
The influence of short-range interactions between a multi-phase, multi-component mixture and a solid wall in confined geometries is crucial in life sciences and engineering. In this work, we extend the Cahn-Hilliard model with dynamic…
Many observers can simultaneously measure different parts of an environment of a quantum system in order to find out its state. To study this problem we generalize the formalism of conditional master equations to the multiple observer case.…
Chemical component design is a computationally challenging procedure that often entails iterative numerical modeling and authentic experimental testing. We demonstrate a novel optimization method, Tensor train Optimization (TetraOpt), for…
We propose a method for describing a phase behavior of a system consisting of particles of two sorts. The interaction of each species is described by interaction potentials containing the repulsive and attractive components. Asymmetry is…
This paper surveys the primary computational hurdles of Energy Systems optimization coming from different sources: model-induced complexity, optimization algorithm requirements, and uncertainties handling (both aleatoric and epistemic).…
In the pursuit of a carbon-neutral future, hydrogen emerges as a pivotal element, serving as a carbon-free energy carrier and feedstock. As efforts to decarbonize sectors such as heating and transportation intensify, understanding and…