25 papers · ranked by Valyu relevance
Isaac Viviano
A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are carried out using the LAMMPS software package. In addition, finite-difference…
Shuichi Miyamoto, Kazumi Shimono, Pilar Cossio, Claudio Cavasotto + 1 more
'Mattia Sturlese'] Diffusion is a spontaneous process and one of the physicochemical phenomena responsible for molecular transport, the rate of which is governed mainly by the diffusion coefficient; however, few coefficients are available because the measurement of diffusion rates is not straightforward. The…
Sebastian Schmitt, Hans Hasse, Simon Stephan
Entropy scaling is a powerful technique that has been used for predicting transport properties of pure components over a wide range of states. However, modeling mixture diffusion coefficients by entropy scaling is an unresolved task. We tackle this issue and present an entropy scaling framework for predicting mixture…
Paul E. Schavemaker, Arnold J. Boersma, Bert Poolman
That diffusion is important for the proper functioning of cells is without question. The extent to which the diffusion coefficient is important is explored here for prokaryotic cells. We discuss the principles of diffusion focusing on diffusion-limited reactions, summarize the known values for diffusion coefficients in…
Wojciech Szmyt, Carlos Guerra, Ivo Utke, Paul Ziemann
In this work we modelled the diffusive transport of a dilute gas along arrays of randomly distributed, vertically aligned nanocylinders (nanotubes or nanowires) as opposed to gas diffusion in long pores, which is described by the well-known Knudsen theory. Analytical expressions for (i) the gas diffusion coefficient…
Julie A. Cass, C. David Williams, Julie Theriot
Cells are crowded and spatially heterogeneous, complicating the transport of organelles, proteins and other substrates. One aspect of this complex physical environment, the mobility of passively transported substrates, can be quantitatively characterized by the diffusion coefficient: a descriptor of how rapidly…
Xiaofeng Yang, Luyao Shang, Jian Sui
In the classical transport theory, the coefficients such as the diffusion, thermal conductivity and viscosity of fluid are usually expressed in a form proportional to the mean free path of molecules. We point out that this may cause a great misunderstanding in the molecular transport theory and prove from multiple…
Sebastian Schmitt, Hans Hasse, Simon Stephan
Entropy scaling is a powerful technique that has been used successfully for predicting transport properties of pure components over a wide range of states. However, modeling mixture diffusion coefficients by entropy scaling is an unresolved task. We have tackled this issue and present an entropy scaling framework for…
Gabriela Raluca Mocanu
The mean square displacement and instantaneous diffusion coefficient for different configurations of charged particles in stochastic motion are calculated by numerically solving the associated equations of motion. The method is suitable for obtaining accurate descriptions of diffusion in both intermediate and long time…
Yoshihiko Hibi
Title: Graphical abstract
Yadav P. Kandel, Narayan Prasad Adhikari
Diffusion, transport of mass in response to concentration and thermal energy gradient, is an important transport property, vital in material science and life science. In the present work classical molecular dynamics study of diffusion of zwittterion glycine, zwitterion diglycine and zwitterion triglycine in water have…
Kurtis S. Champion, Hamid Ebrahimi Orimi, Laurier Gauvin, Jonathan A. Brassard + 3 more
Hydrogels are commonly used to immobilize mammalian cells, serving various purposes such as providing mechanical cues in three-dimensional cultures and acting as barriers for immunoprotection in transplantation. For instance, islet encapsulation holds promise in delivering insulin-producing cells for diabetes cellular…
Sarthak Patnaik
We know that the diffusion is defined as the movement of molecules under a potential gradient. It is characterized by the diffusion coefficient. Diffusion coefficient determination can be done via various techniques, but in this paper, we have had a broad look at interferometry based optical methods for diffusion…
H. Mert Polat, Felipe M. Coelho, Thijs J. H. Vlugt, Luís Fernando Mercier Franco + 2 more
CO 2 in H 2 O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement Authors: H. Mert Polat, Felipe M. Coelho, Thijs J. H. Vlugt, Luís Fernando Mercier Franco, Ioannis N. Tsimpanogiannis, Othonas A. Moultos An in-depth review of the available experimental and molecular simulation…
Jacob Jeffries, Emilio Mendoza Reyes, Fadi Abdeljawad, Murray Daw + 1 more
The prediction of diffusion in solids is necessary to understand the microstructure evolution in materials out of equilibrium. Although one can reasonably predict diffusive transport coefficients using atomistic methods, these approaches can be very computationally expensive. In this work, we develop an analytical…
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
Direct air capture (DAC) using amine-functionalised adsorbents is a promising route to negative emissions. Here, we investigate how humidity influences the swelling, CO2 uptake, and mass transfer of two amine-functionalised polymeric resins, Lewatit VP OC 1065 and Purolite A110, using a combined experimental and…
Luca Mantovanelli, Dmitrii S. Linnik, Michiel Punter, Hildeberto Jardón Kojakhmetov + 2 more
We have developed Simulation-based Reconstructed Diffusion (SbRD) to determine diffusion coefficients corrected for confinement effects and for the bias introduced by two-dimensional models describing a three-dimensional motion. We validate the method on simulated diffusion data in three-dimensional cell-shaped…
Debabrata Dey, Shir Marciano, Gideon Schreiber
A cell is a densely packed conglomerate of macromolecules, where diffusion is essential for their function. The crowded conditions may affect diffusion both through hard (occluded space) and soft (weak, non-specific) interactions. Multiple-methods have been developed to measure diffusion rates at physiological protein…
Authors not listed
The temperature-dependent diffusion of hydrogen on a Ni(111) surface and in the confinement between Ni(111) and an adsorbed graphene sheet (Gr/Ni(111)) is studied by ring polymer molecular dynamics (RPMD) simulations on neural network potentials (NNPs). Static periodic density-functional theory (DFT) calculations…
Spencer Wozniak, Michael Feig
The viscosity and diffusion properties of crowded protein systems were investigated with molecular dynamics simulations of SH3 mixtures with different crowders, and results were compared with experimental data. The simulations accurately reproduced experimental trends across a wide range of protein concentrations…
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…
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…
Ikechukwu Iloh Udema
Scientists seemed not to have explored mechanical kinetic energy, a path function for the determination of nonequilibrium binding energy (NEBE). The study explored mechanical kinetic energy, a path function in particles that requires nonequilibrium binding energy (NEBE) to counteract it. It aimed to show that there was…