A reverse nonequilibrium molecular dynamics method for calculating the mutual diffusion coefficient for binary fluids

Yang, Hua; Zhang, Jianguo; Müller‐Plathe, Florian; Yang, Yong‐Biao

doi:10.1016/j.ces.2015.03.006

Cited by 12 publications

(20 citation statements)

References 33 publications

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“…This approach can be achieved by using Reverse Non-Equilibrium Molecular Dynamics methods (R-NEMD), by exchanging positions and velocity vectors of molecules in different regions of the simulation box to force the occurrence of a constant composition gradient. 19 Although somewhat intuitive, this methodology presents some problems such as spurious energy drifts caused by the R-NEMD algorithms, high gradient magnitudes and fluctuations, and the fact that the results obtained so far are only qualitative. 19,20 In general, molecular simulation approaches for calculating diffusion coefficients employ Equilibrium Molecular Dynamics (EMD) methods, by analyzing the equilibrium fluctuations.…”

Section: Fick Diffusion Coefficients Via Molecular Dynamicsmentioning

confidence: 99%

“…Although they are not normally seen as practical engineering tool yet, molecular simulations are already widely used for the calculation of mass transport properties, including MS and Fick diffusivities. 1,7,[17][18][19][20][21][22][23] In this work, we calculated Fick diffusion coefficients of several CO 2 +n-alkane mixtures at high pressures using a variation of the methodology proposed by Nichols and Wheeler. 22 We called this new approach as the modified Fourier Correlation Method (mFCM).…”

Section: Introductionmentioning

confidence: 99%

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Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain

Santos

Tavares

Abreu

2021

Journal of Molecular Liquids

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Section: Fick Diffusion Coefficients Via Molecular Dynamicsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain

Santos

Tavares

Abreu

2021

Journal of Molecular Liquids

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“…19 Although somewhat intuitive, this methodology presents some problems such as spurious energy drifts caused by the R-NEMD algorithms, high gradient magnitudes and fluctuations, and the fact that the results obtained so far are only qualitative. 19,20 In general, molecular simulation approaches for calculating diffusion coefficients employ Equilibrium Molecular Dynamics (EMD) methods, by analyzing the equilibrium fluctuations.…”

Section: Fick Diffusion Coefficients Via Molecular Dynamicsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Fick Diffusion Coefficients via Molecular Dynamics: An Alternative Approach in the Fourier Domain

Santos¹,

Tavares²,

Abreu³

2020

Preprint

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Mutual diffusion coefficient data are required for several systems of scientific and engineering interest to properly describe mass transport phenomena over a wide range of pressures, temperatures, and compositions. In this work, we calculated Fick diffusion coefficients for some CO2+n-alkane mixtures at high pressures using a new method, which we derived by introducing modifications to the Fourier Correlation Method (FCM) originally proposed by Nichols and Wheeler [I&EC Research, 54, 12156–12164 (2015)]. The modified FCM (mFCM) results were validated through comparisons with experimental data and with Fick coefficients calculated by employing well-established Molecular Dynamics methodologies. The new approach has some interesting advantages, such as providing Fick coefficients for molecular systems directly through a single equilibrium calculation, in contrast to traditional methods in which an extra calculation is needed to obtain the so-called thermodynamic factor. It is shown that the new approach considerably reduces the finite-size effect of the simulation box on the calculated diffusion coefficients, which are thus obtained in the thermodynamic limit.<br>

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“…Then, the thermodynamic factor is multiplied by the MS diffusion coefficient to evaluate Fick diffusion coefficient . The methods for the calculation of mutual diffusion coefficient from MD simulations have been reviewed by Liu et al Numerous equilibrium MD (EMD) simulations have been performed to evaluate mutual diffusion coefficients of binary and ternary systems; for examples, see references. − A few researchers have also performed nonequilibrium molecular dynamics (NEMD) simulations to determine the mutual diffusion coefficient of binary systems. ,− …”

Section: Introductionmentioning

confidence: 99%

Application of Reverse Nonequilibrium Molecular Dynamics to the Calculation of the Mutual Diffusion Coefficient of Alkane Mixtures

2018

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In a recent publication, a reverse nonequilibrium molecular dynamics (RNEMD) method was presented for computing the mutual diffusion coefficient of liquid mixtures. A concentration gradient and a subsequent mass flux are induced in the system by suitably exchanging molecules in different regions. The algorithm has been successfully tested on Lennard-Jones mixtures and molecular fluid mixtures with molecules having the same number of particles. In this work, a modification is made to the RNEMD method to determine the mutual diffusion coefficient of binary liquid mixtures with molecules having different sizes and masses. To migrate molecules of a different type, the splitting method has been used in this work. Investigation of the resulting steady-state mass fraction profile allows the evaluation of the mutual diffusion coefficient. For validation, the mutual diffusion coefficients of ethane-propane and ethane-pentane liquid mixtures at different compositions and temperatures have been obtained using this method. The mutual diffusion coefficients obtained from the RNEMD simulations are within the error bars of values obtained by equilibrium molecular dynamics for the identical model and conditions. The excess energy released due to the exchange of molecules is efficiently removed by strongly coupling a local thermostat in the region around the insertion point. There is no heating of the analysis region.

show abstract

A reverse nonequilibrium molecular dynamics method for calculating the mutual diffusion coefficient for binary fluids

Cited by 12 publications

References 33 publications

Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain

Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain

Fick Diffusion Coefficients via Molecular Dynamics: An Alternative Approach in the Fourier Domain

Application of Reverse Nonequilibrium Molecular Dynamics to the Calculation of the Mutual Diffusion Coefficient of Alkane Mixtures

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