Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

Celebi, Alper T.; Jamali, Seyed Hossein; Bardow, André; Vlugt, Thijs J. H.; Moultos, Othonas A.

doi:10.1080/08927022.2020.1810685

Cited by 114 publications

(92 citation statements)

References 172 publications

(283 reference statements)

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“…Figure 7 a displays that the thermal conductivities of GS-Hs as a function of the system size with a positive correlation. In fact, the relationship should be positive and gradually smooth towards a customization [ 42 ]. According to the corollary of Section 2.3 , Figure 7 b could be produced with simple operations.…”

Section: Resultsmentioning

confidence: 99%

Enhanced Thermal Transport Properties of Graphene/SiC Heterostructures on Nuclear Reactor Cladding Material: A Molecular Dynamics Insight

Sun

Gong

et al. 2022

Nanomaterials

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Owing to the excellent thermal properties of graphene, silicon carbide (SiC) combined with graphene is expected to obtain more outstanding thermal performance and structural stability at high temperatures. Herein, the thermal conductivity of graphene/SiC heterostructures (GS-Hs) with different structures and atomic orientations was calculated through non-equilibrium molecular dynamics (NEMD) simulations. The temperature dependence and size effect on the thermal transport properties of GS-Hs were systematically investigated and discussed. The continuous addition of graphene layers did not always have a positive effect. The thermal transport performance of GS-Hs approached the intrinsic thermal conductivity of SiC when the interaction gradually decreased with the distance between SiC and graphene. Studies on temperature and size dependence show opposite trends. The enhancement effect of graphene was limited at small distances. The thermal conductivity of GS-Hs had a negative correlation with temperature and increased with the system size. Meanwhile, the thermal conductivity of GS-Hs was predicted to be 156.25 (W·m−1·K−1) at the macroscopic scale via extrapolation. The model established in this paper is also applicable to other material simulation processes, as long as the corresponding parameters and potential functions are available. This study will provide inspiration for the optimized design and preparation of highly efficient cladding materials in nuclear reactors.

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Section: Resultsmentioning

confidence: 99%

Enhanced Thermal Transport Properties of Graphene/SiC Heterostructures on Nuclear Reactor Cladding Material: A Molecular Dynamics Insight

Sun

Gong

et al. 2022

Nanomaterials

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“…Given that, the self-diffusion coefficient was affected by the system size, the obtained self-diffusion coefficient of DES species from MD simulations (Eq. 4 ) was corrected using the Yeh-Hummer correction, 48 – 51 , where and are the self-diffusion coefficients for the infinite (thermodynamics limit) and finite-size system, respectively. Also, η, T, and L are viscosity, temperature, constant Boltzmann, and length of the simulation box, respectively.…”

Section: Resultsmentioning

confidence: 99%

Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride

Bonab

Ebrahimzadeh

Sardroodi

2021

Sci Rep

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Deep eutectic solvents (DESs) have received much attention in modern green chemistry as inexpensive and easy to handle analogous ionic liquids. This work employed molecular dynamics techniques to investigate the structure and dynamics of a DES system composed of choline chloride and phenyl propionic acid as a hydrogen bond donor and acceptor, respectively. Dynamical parameters such as mean square displacement, liquid phase self-diffusion coefficient and viscosity are calculated at the pressure of 0.1 MPa and temperatures 293, 321 and 400 K. The system size effect on the self-diffusion coefficient of DES species was also examined. Structural parameters such as liquid phase densities, hydrogen bonds, molecular dipole moment of species, and radial and spatial distribution functions (RDF and SDF) were investigated. The viscosity of the studied system was compared with the experimental values recently reported in the literature. A good agreement was observed between simulated and experimental values. The electrostatic and van der Waals nonbonding interaction energies between species were also evaluated and interpreted in terms of temperature. These investigations could play a vital role in the future development of these designer solvents.

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“…However, it has been demonstrated that the YH correction term is not always adequate 69 . A review on this topic was recently published by Celebi et al 70 .…”

Section: Methodsmentioning

confidence: 99%

Diffusion in multicomponent aqueous alcoholic mixtures

Guevara‐Carrion

Fingerhut

Vrabec

2021

Sci Rep

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The Fick diffusion coefficient matrix of the highly associating quaternary mixture water + methanol + ethanol + 2-propanol as well as its ternary and binary subsystems is analyzed with molecular dynamics simulation techniques. Three of the ternary subsystems are studied in this sense for the first time. The predictive capability of the employed force fields, which were sampled with the Green–Kubo formalism and Kirkwood–Buff integration, is confirmed by comparison with experimental literature data on vapor-liquid equilibrium, shear viscosity and Fick diffusion coefficient, wherever possible. A thorough analysis of the finite size effects on the simulative calculation of diffusion coefficients of multicomponent systems is carried out. Moreover, the dependence of the Fick diffusion coefficient matrix on the velocity reference frame and component order is analyzed. Their influence is found to be less significant for the main matrix elements, reaching a maximum variation of 19%. The large differences found for the cross elements upon variation of the reference frame hinder a straightforward interpretation of the Fick diffusion coefficient matrix with respect to the presence of diffusive coupling effects.

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Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

Cited by 114 publications

References 172 publications

Enhanced Thermal Transport Properties of Graphene/SiC Heterostructures on Nuclear Reactor Cladding Material: A Molecular Dynamics Insight

Enhanced Thermal Transport Properties of Graphene/SiC Heterostructures on Nuclear Reactor Cladding Material: A Molecular Dynamics Insight

Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride

Diffusion in multicomponent aqueous alcoholic mixtures

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