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Computing diffusion coefficients in macromolecular simulations: the Diffusion Coefficient Tool for VMD [PDF]
Journal of Open Source Software, 2019 Computing diffusion coefficients from classical molecular dynamics (MD) simulations is a common task when assessing solvent and lipid dynamics both in bulk and in confined regions. Solute-modulated lateral diffusion of lipids is especially interesting in biological membranes, where it plays a role in receptor activity and raft formation (Dainese et al.,
T. Giorgino
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Electrochemical Modeling of GITT Measurements for Improved Solid-State Diffusion Coefficient Evaluation [PDF]
ACS Applied Energy Materials, 2021 Galvanostatic Intermittent Titration Technique (GITT) is widely used to evaluate solid-state diffusion coefficients in electrochemical systems. However, the existing analysis methods for GITT data require numerous assumptions, and the derived diffusion ...
Jeffrey S. Horner +7 more
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Nonlinear Helmholtz equations with sign-changing diffusion coefficient
Comptes Rendus. Mathématique, 2022 In this paper, we study nonlinear Helmholtz equations with sign-changing diffusion coefficients on bounded domains. The existence of an orthonormal basis of eigenfunctions is established making use of weak $\mathtt{T}$-coercivity theory.
Mandel, Rainer +2 more
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Diffusion coefficient of ions through graphene nanopores
AIP Advances, 2022 In this work, we investigate the transport of ions through graphene nanopores driven by concentration gradients through molecular dynamics simulations. The diffusion coefficients, D, of K+ and Cl− are computed for various pore sizes and porosities. It is
Biyuan Liu +5 more
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Diffusion Coefficient of Oxyhæmoglobin [PDF]
Nature, 1962 IN work described elsewhere1 we showed how to understand the steady-state transport of oxygen through haemoglobin solution by the application of Fick's law of mass transport. The oxygen flux was shown to depend not only on the pressure difference across the diffusion cell but also on the absolute partial pressures of oxygen at the cell boundaries. This
I, FATT, R G, LA FORCE
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Mathematical Model for Effective Gas Diffusion Coefficient in Multi-scale Fractal Porous Media [PDF]
E3S Web of Conferences, 2021 Based on the capillary hypothesis and fractal theory, a mathematical model for calculating the effective gas diffusion coefficient in porous media is established. By using fractal geometry theory, pore area fractal dimension, tortuosity fractal dimension
Zhehua Du
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Meitan kexue jishu, 2023 Gas diffusion ability directly affects gas exploitation, outburst risk, emission and content determination. In order to study the influence of stress, gas pressure and temperature on gas diffusion coefficient in coal, the gas diffusion coefficient in ...
Yujin QIN +4 more
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Prediction of methane diffusion coefficient in water using molecular dynamics simulation
Heliyon, 2020 Diffusion coefficient is one the most effective factors in mass transfer calculation, which plays an important role in study at the molecular scale. In this study, Material Studio software was used to simulate the diffusion coefficient of methane in ...
H. Moradi +4 more
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, 2020 Understanding thermodynamic and kinetic properties of electrode materials for Li-ion batteries is of great importance for their optimization and development of novel materials and cell designs. The galvanostatic intermittent titration technique (GITT) is
A. Nickol +6 more
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