27 papers · ranked by Valyu relevance
Gabriel Barreiro, Vladimir Pérez-Veloz
Diffusion is a fundamental physical phenomenon with critical applications in fields such as metallurgy, cell biology, and population dynamics. While standard diffusion is well-understood, anomalous diffusion often requires complex non-local models. This paper investigates a nonlinear diffusion equation where the…
Melissa Tomkins, Aoife Hughes, Richard J Morris
Transport across membranes is critical for plant survival. Membranes are the interfaces at which plants interact with their environment. The transmission of energy and molecules into cells provides plants with the source material and power to grow, develop, defend, and move. An appreciation of the physical forces that…
Benjamin James Binder
Diffusion-limited processes (DLP) are found in various physical, biological, and engineering systems, yet their quantification within complex spatial domains remains a challenge. In this study, we develop novel one-dimensional non-periodic and periodic pair-correlation functions (PCF) to assess the spatial patterns of…
Jairo Rondón, Angel González-Lizardo, Ricardo Sanz, Juan Valera
—This research explores an introduction to solid-state diffusion, focusing on its importance in materials engineering. It examines vacancy and interstitial diffusion mechanisms, the application of Fick's laws, and their impact on processes such as phase precipitation and recrystallization in metals and alloys.…
Filipp V. Lavrentev, Vladimir V. Shilovskikh, Varvara S. Alabusheva, Veronika Yu. Yurova + 6 more
Diffusion is one of the key nature processes which plays an important role in respiration, digestion, and nutrient transport in cells. In this regard, the present article aims to review various diffusion approaches used to fabricate different functional materials based on hydrogels, unique examples of materials that…
Derik W. Gryczak, Ervin K. Lenzi, Michely P. Rosseto, Luiz R. Evangelista + 2 more
'Luiz R. Evangelista' 'Rafael S. Zola' 'José F. F. Mendes'] The interplay of diffusion with phenomena like stochastic adsorption-desorption, absorption, and reaction-diffusion is essential for life and manifests in diverse natural contexts. Many factors must be considered, including geometry, dimensionality, and the…
Achuthan Raja Venkatesh, Kathy H. Le, David M. Weld, Onn Brandman
While inhomogeneous viscosity has been identified as a ubiquitous feature of the cellular interior, its implications for particle mobility and concentration at different length scales have remained unexplored. In this work, we use agent-based simulations of diffusion to investigate how diverse manifestations of…
Vitalii Zablotskii, Tatyana Polyakova, Alexandr Dejneka
The diffusion of biologically active molecules is a ubiquitous process, controlling many mechanisms and the characteristic time scales for pivotal processes in living cells. Here, we show how a high static magnetic field (MF) affects the diffusion of paramagnetic and diamagnetic species, including oxygen, hemoglobin…
I. Santamarı́a-Holek, Zbigniew J. Grzywna, J. M. Rubı́
A non-equilibrium thermodynamics model able to analyze the combined effect of diffusion and adsorption in porous materials is proposed. The model considers the coupled dynamics of the diffusive phase, described by a diffusion type equation, and the adsorbed phase governed by a generalized Langmuir equation. It is shown…
Katarzyna Bizon, Dominika Boroń, Bolesław Tabiś, Sébastien Déon + 1 more
'Kang Xiao'] The study addresses one of the fundamental issues in the mathematical modeling and quantitative process analysis of complex multicomponent diffusion in meso- and microporous materials. The model presented here incorporates combined molecular diffusion, Knudsen diffusion, viscous flow, and surface…
M. Stolle, C. Fradin
Using fluorescence correlation spectroscopy (FCS) to distinguish between different types of diffusion processes is often a perilous undertaking, as the analysis of the resulting autocorrelation data is model-dependant. Two recently introduced strategies, however, can help move towards a model-independent interpretation…
Florian Fiesinger, Daniel Gaissmaier, Matthias van den Borg, Timo Jacob
Rechargeable magnesium-ion batteries (MIBs) are a promising alternative to commercial lithium-ion batteries (LIBs). They are safer to handle, environmentally more friendly, and provide a five-time higher volumetric capacity (3832 mAh·cm-3) than commercialized LIBs. However, the formation of a passivation layer on…
Guglielmo Macrelli
A new solution to the mono-dimensional diffusion equation for time-variable first kind boundary condition is presented where the time-variable function at the surface is derived proposing a surface saturation model. This solution may be helpful in the treatment of diffusion processes where the overall time of diffusion…
Fabio Cecconi, Davide Vergni, Angelo Vulpiani
We briefly review some aspects of the anomalous diffusion, and its relevance in reactive systems. In particular we consider strong anomalous diffusion characterized by the moment behaviour hx(t) q i ∼ t qν(q) , where ν(q) is a non constant function, and we discuss its consequences. Even in the apparently simple case…
Denis Andzheevich Sapegin, Aleksei Viktorovich Chekmachev, Julio López Rodríguez, Marc Fernández de Labastida Ventura + 1 more
'Julio López Rodríguez' 'Marc Fernández de Labastida Ventura' 'Andrea Cipollina'] PyVaporation-a freely available Python package with an open-source code for modelling and studying pervaporation processes-is introduced. The theoretical background of the solution, its applicability and limitations are discussed. The…
Sadegh Ahmadpour, Raoof Gholami, Mojtaba Ghaedi, Martin J. Blunt
The transition to a hydrogen-based energy system requires safe and efficient large-scale storage solutions. Underground hydrogen storage (UHS) has emerged as a promising candidate, but the effectiveness and long-term security of UHS depend on a fundamental understanding of hydrogen transport mechanisms in subsurface…
Denis S. Grebenkov
Autocatalytic processes underlie diverse systems in which replication is triggered at interfaces, including heterogeneous catalysis on solid substrates, enzyme activity at membranes, viral infections, biofilm growth, and spatially structured ecosystems. In a typical scenario, particles move in a bulk medium and…
Richard P. Sear
The more we learn about the cytoplasm of cells, the more we realise that the cytoplasm is not uniform but instead is highly inhomogeneous. In any inhomogeneous solution, there are concentration gradients, and particles move either up or down these gradients due to a mechanism called diffusiophoresis. I estimate that…
Konstantin Speckner, Florian Rehfeldt, Matthias Weiss
The interior of cellular nuclei, the nucleoplasm, is a crowded fluid that is pervaded by protein-decorated DNA polymers, the chromatin. Due to the complex architecture of chromatin and a multitude of associated non-equilbrium processes, e.g. DNA repair, the nucleoplasm can be expected to feature non-trivial material…
Authors not listed
We present an efficient automatic process explorer (APE) framework to overcome the reliance on human intuition to empirically establish relevant elementary processes of a given system, e.g. in prevalent kinetic Monte Carlo (kMC) simulations based on fixed process lists. Use of a fuzzy machine-learning classification…
Z. C. Zhao, R. J. Moat, R. S. Qin
A mesoscopic simulation method based on the integration of dissipative particle dynamics (DPD), smoothed particle hydrodynamics (SPH) and computational thermodynamics (CT) has been developed. The kinetic behaviours of miscible and immiscible fluids were investigated. The interaction force between multicomponent…
Tadeusz Kosztołowicz
Subdiffusion with reaction A+B → B is considered in a system which consists of two homogeneous media joined together; the A particles are mobile whereas B are static. Subdiffusion and reaction parameters, which are assumed to be independent of time and space variable, can be different in both media. Particles A move…
Ruth E. Baker, Matthew J Simpson
Transport of cells and biochemical molecules often takes place in crowded, heterogeneous environments. As such, it is important we understand how to quantify crowded transport phenomena, and the possibilities of extracting transport coefficients from limited observations. We employ a volume-excluding random walk model…
Authors not listed
Classical molecular dynamics (MD) simulation is the most computationally efficient way to model large molecular systems atomistically for extended periods; however, due to fixed forcefield parameters, incorporating on-the-fly quantum reactions is not straightforward. Reactive Step-Based Molecular Dynamics (RSMD) is a…
Jixin Chen
Predicting the reaction kinetics, that is, how fast a reaction can happen in a solution, is essential information for many processes, such as industrial chemical manufacturing, refining, synthesis and separation of petroleum products, environmental processes in air and water, biological reactions in cells, biosensing…
Jixin Chen
Predicting the reaction kinetics, that is, how fast a reaction can happen in a solution, is essential information for many processes, such as industrial chemical manufacturing, refining, synthesis and separation of petroleum products, environmental processes in air and water, biological reactions in cells, biosensing…
Authors not listed
Mixing is fundamental to chemical processes, ensuring the proximity and interaction of different reactants necessary for a reaction to proceed. A recent report has suggested that stirring may have little impact on reaction outcomes for some solution-phase organic reactions. While such findings may hold under specific…