Self-diffusion
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Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies Open
We present a detailed overview of classical molecular simulation studies examining the self-diffusion coefficient of water. The self-diffusion coefficient is directly associated with the calculations of tracer or mutual diffusion coefficie…
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System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, <i>n</i>-alkanes, and poly(ethylene glycol) dimethyl ethers Open
Molecular dynamics simulations were carried out to study the self-diffusion coefficients of CO2, methane, propane, n-hexane, n-hexadecane, and various poly(ethylene glycol) dimethyl ethers (glymes in short, CH3O–(CH2CH2O)n–CH3 with n = 1, …
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Self-Diffusion Coefficients and Related Transport Properties for a Number of Fragile Ionic Liquids Open
Ion self-diffusion coefficients (DSi) for [EMIM][CF3SO3] and [chol][Tf2N] and cation self-diffusion coefficients for [CH3SO3]-, [TCB]- and [FAP]- salts of [EMIM]+ are reported together with ancillary data allowing calculation of velocity c…
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Viscosity and self-diffusion of supercooled and stretched water from molecular dynamics simulations Open
Among the numerous anomalies of water, the acceleration of dynamics under pressure is particularly puzzling. Whereas the diffusivity anomaly observed in experiments has been reproduced in several computer studies, the parallel viscosity an…
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Influence of Pore Size on Carbon Dioxide Diffusion in Two Isoreticular Metal–Organic Frameworks Open
The rapid diffusion of molecules in porous materials is critical for numerous applications including separations, energy storage, sensing, and catalysis. A common strategy for tuning guest diffusion rates is to vary the material pore size,…
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Slow CH<sub>3</sub>NH<sub>3</sub><sup>+</sup> Diffusion in CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> under Light Measured by Solid-State NMR and Tracer Diffusion Open
We investigate methylammonium (MA) transport in MA lead iodide under illumination and show this, as in the dark, to be measurable but negligible when compared with the major carriers. H-1 and C-13 nuclear magnetic resonance (NMR) spectra s…
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Density, Viscosity, Ionic Conductivity, and Self-Diffusion Coefficient of Organic Liquid Electrolytes: Part I. Propylene Carbonate + Li, Na, Mg and Ca Cation Salts Open
To investigate physicochemical relationships between ionic radii, valence number and cationic metal species in electrolyte solutions, propylene carbonate with Li[N(SO2CF3)2], Na[N(SO2CF3)2], Mg[N(SO2CF3)2]2 and Ca[N(SO2CF3)2]2 were prepare…
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Modifying Li<sup>+</sup> and Anion Diffusivities in Polyacetal Electrolytes: A Pulsed-Field-Gradient NMR Study of Ion Self-Diffusion Open
Polyacetal electrolytes have been demonstrated as promising alternatives to liquid electrolytes and poly(ethylene oxide) (PEO) for rechargeable lithium-ion batteries; however, the relationship between polymer structure and ion motion is di…
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On the validity of the Stokes–Einstein relation for various water force fields Open
The translational self-diffusion coefficient and the shear viscosity of water are related by the fractional Stokes–Einstein relation. We report extensive novel molecular dynamics simulations for the self-diffusion coefficient and the shear…
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Superioniclike Diffusion in an Elemental Crystal: bcc Titanium Open
Recent theoretical investigations [A. B. Belonoshko et al. Nat. Geosci. 10, 312 (2017)1752-089410.1038/ngeo2892] revealed the occurrence of the concerted migration of several atoms in bcc Fe at inner-core temperatures and pressures. Here, …
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Atomistic Insight into Tetraalkylphosphonium Bis(oxalato)borate Ionic Liquid/Water Mixtures. 2. Volumetric and Dynamic Properties Open
Atomistic molecular dynamics simulations have been performed to investigate volumetric quantities and dynamic properties of binary trihexyltetradecylphosphonium bis(oxalato)borate ([P6,6,6,14][BOB]) ionic liquid (IL)/water mixtures with di…
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Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations Open
The melt curve and the liquid-state transport properties shear viscosity, self-diffusion coefficient and thermal conductivity of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) were predicted using all-atom molecular dynamics simulations. The …
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Ionic self-diffusion and the glass transition anomaly in aluminosilicates Open
Careful arguments are made to correlate the anomalous behavior of Tg with the diffusion and the degree of ordering in each sample.
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NMR relaxation and self-diffusion in aqueous micellar gels of pluronic F-127 Open
We studied the transverse NMR relaxation of protons of different chemical groups and diffusion of molecules in an aqueous pluronic F-127 system. The system was studied at concentrations of 15, 21 and 28 wt% and in the temperature range of …
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NMR signal for particles diffusing under potentials: From path integrals and numerical methods to a model of diffusion anisotropy Open
We study the influence of diffusion on NMR experiments when the molecules undergo random motion under the influence of a force field and place special emphasis on parabolic (Hookean) potentials. To this end, the problem is studied using pa…
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Concentration dependence of interdiffusion in aluminum-rich Al-Cu melts Open
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Effective potential theory for diffusion in binary ionic mixtures Open
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the effective potential theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees …
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Heterogeneous diffusion in aerobic granular sludge Open
Aerobic granular sludge (AGS) technology allows simultaneous nitrogen, phosphorus, and carbon removal in compact wastewater treatment processes. To operate, design, and model AGS reactors, it is essential to properly understand the diffusi…
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Localization model description of diffusion and structural relaxation in superionic crystalline UO2 Open
We test the Localization Model (LM) prediction of a parameter-free relationship between the α-structural relaxation time τα and the oxygen ion diffusion coefficient DO with the Debye-Waller factor ⟨u2⟩ for crystalline UO2 under superionic …
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Self-Diffusion in Simple Liquids as a Random Walk Process Open
It is demonstrated that self-diffusion in dense liquids can be considered a random walk process; its characteristic length and time scales are identified. This represents an alternative to the often assumed hopping mechanism of diffusion i…
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Iron self diffusion in liquid pure iron and iron-carbon alloys Open
With incoherent quasielastic neutron scattering self-diffusion coefficients in pure iron, and iron-carbon alloys containing 8.7 at% and 16.9 at% carbon have been measured. At the melting point in liquid iron is m 2 s −1 . For the close-to-…
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Machine Learning-Based Upscaling of Finite-Size Molecular Dynamics Diffusion Simulations for Binary Fluids Open
Molecular diffusion coefficients calculated using molecular dynamics (MD) simulations suffer from finite-size (i.e., finite box size and finite particle number) effects. Results from finite-sized MD simulations can be upscaled to infinite …
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Calculations of activation energy of diffusion and self-diffusion Open
The methodology is given for the evaluation of activation energy of diffusion and self-diffusion based on the application of spatial-energy parameter (Р-parameter).The corresponding calculations are made for 57 structures.The calculation r…
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Oscillatory Force Autocorrelations in Equilibrium Odd-Diffusive Systems Open
The force autocorrelation function (FACF), a concept of fundamental interest in statistical mechanics, encodes the effect of interactions on the dynamics of a tagged particle. In equilibrium, the FACF is believed to decay monotonically in …
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Diffusion and sedimentation in colloidal suspensions using multiparticle collision dynamics with a discrete particle model Open
We study self-diffusion and sedimentation in colloidal suspensions of nearly hard spheres using the multiparticle collision dynamics simulation method for the solvent with a discrete mesh model for the colloidal particles (MD+MPCD). We cov…
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Influence of Pore Size on Carbon Dioxide Diffusion in Two Isoreticular Metal–Organic Frameworks Open
The rapid diffusion of molecules in porous materials is critical for numerous applications including separations, energy storage, sensing, and catalysis. A common strategy for tuning guest diffusion rates is to vary the material pore size,…
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Determination of the diffusion coefficient of hydrogen ion in hydrogels Open
Combined conductometric and PFGSE-NMR measurements allow the determination of the diffusion coefficient of hydrogen ions in hydrogels.
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Prediction of self‐diffusion coefficients of chemically diverse pure liquids by all‐atom molecular dynamics simulations Open
Molecular self‐diffusion coefficients underlie various kinetic properties of the liquids involved in chemistry, physics, and pharmaceutics. In this study, 547 self‐diffusion coefficients are calculated based on all‐atom molecular dynamics …
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The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation Open
Through first-principles molecular dynamics simulation, the self-diffusion coefficients of five elements in the four liquid binary M-Si (M=Al,Fe,Mg,Au) alloy systems are obtained under the same overheating temperature. Except for DFe, the …
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Molecular and Ionic Diffusion in Ion Exchange Membranes and Biological Systems (Cells and Proteins) Studied by NMR Open
The results of NMR, and especially pulsed field gradient NMR (PFG NMR) investigations, are summarized. Pulsed field gradient NMR technique makes it possible to investigate directly the partial self-diffusion processes in spatial scales fro…