Related papers: Modeling and Simulation of Nitrogen Generation by …
The pressure swing adsorption (PSA) process is one of the widely utilized techniques for air separation. Operating on the Skarstrom cycle, the porous adsorbent columns of a PSA system alternate between adsorption and desorption phases to…
Solid-state electro-aerodynamic propulsion systems are devices that utilize atmospheric pressure corona discharge and have been actively researched in recent years as a means of achieving silent drones. However, these systems contain…
Chemical plant design and optimisation have proven challenging due to the complexity of these real-world systems. The resulting complexity translates into high computational costs for these systems' mathematical formulations and simulation…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
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,…
New routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison to the traditional Haber-Bosch process. Recently, the…
Using the pseudopotential density functional method as well as equilibrium thermodynamic functions, we explore the process of releasing H2 molecules adsorbed on a transition metal atom caused by the hydrogen-ammonia partial pressure…
Carbon Capture and Storage (CCS) is a recently discussed new technology, aimed at allowing an ongoing use of fossil fuels while preventing the produced CO2 to be released to the atmosphere. CSS can be modeled with two components (water and…
A new direct air capture (DAC) technology uses a moisture swing (MS) process with anion exchange membranes, potentially offering a more energy-efficient way to remove CO2 from the air. In this MS process, the membrane absorbs CO2 as it…
We formulate a nonlinear synergistic theory of coevolutionary systems, disentangling and explaining dynamic complexity in terms of fundamental processes for optimised data analysis and dynamic model design: Dynamic Source Analysis (DSA).…
We describe a new principle - the Alkalinity Concentration Swing (ACS) - for direct air capture of carbon dioxide driven by concentrating an alkaline solution that has been exposed to the atmosphere and loaded with dissolved inorganic…
Understanding the water oxidation mechanism in Photosystem II (PSII) stimulates the design of biomimetic artificial systems that can convert solar energy into hydrogen fuel efficiently. The Sr2+ substituted PSII is active but slower than…
This study introduces a catalyst-free, ambient-temperature method for synthesizing nitrogen-based compounds critical to fertilizer production, including ammonia, urea, ammonium salts, and amino acids. The process relies on…
This paper focuses on the Partitioned-Solution Approach (PSA) employed for the Time-Domain Simulation (TDS) of dynamic power system models. In PSA, differential equations are solved at each step of the TDS for state variables, whereas…
The application of molecular dynamics (MD) simulations to quasistatic loading is severely limited by the large separation between atomic vibration timescales and experimentally relevant deformation rates. In this work we employ the…
We present an extensive set of surface and chemisorption energies calculated using state of the art many-body perturbation theory. In the first part of the paper we consider ten surface reactions in the low coverage regime where…
Accurate and efficient prediction of multicomponent adsorption equilibria across pressures, temperatures, and compositions remain a central challenge for designing energy-efficient adsorption-based separation processes. Traditional…
Recent advances in generative AI offer promising solutions for synthetic data generation but often rely on large datasets for effective training. To address this limitation, we propose a novel generative model that learns from limited data…