Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins

Glova, Artyom D.; Volgin, Igor V.; Nazarychev, Victor M.; Larin, Sergey V.; Lyulin, Sergey V.; Gurtovenko, Andrey A.

doi:10.1039/c9ra07325f

Cited by 42 publications

(44 citation statements)

References 90 publications

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“…It is to be noted that even for such a long simulation, the standard error is up to 10%. This magnitude of deviation has also been reported by Glova et al 30 Zhang et al 54 proposed to use a large number of shortindependent simulation runs to improve the reliability of viscosity.…”

Section: Resultssupporting

confidence: 77%

“…27 The decane and eicosane molecules are described with a united atom model, the transferable potential for the phase equilibria (TraPPE) model. 28,29 We chose this model, as Glova et al 30 reported a good agreement of this model's results with experimental results. This model treats each CH 3 and CH 2 group as a pseudoatom having a single interaction center, and the pseudoatoms are connected using harmonic C−C bond, C−C−C angle, and C−C−C−C dihedral potentials.…”

Section: Simulation Detailsmentioning

confidence: 99%

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Molecular Dynamics Simulation of Transport and Structural Properties of CO₂–Alkanes

2021

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Carbone dioxide emissions have imposed serious threats on the environment and health. As such, industrially viable CO 2 storage and utilization technologies are of high demand. This study by performing a combined Monte Carlo and molecular dynamics simulations in osmotic and NPT ensembles aims to provide new insights into the complex CO 2 interactions with two well-known alkanes (C10 and C20) over a pressure range of 5−30 MPa and a constant temperature of 311 K. The present study provides a quantitative understanding on the effect of CO 2 solubility on density, specific volume, swelling, static structure, diffusion, and viscosity of CO 2 -saturated alkanes. According to results, CO 2 dissolution into alkanes, alkane-specific volume, and swelling are a direct function of pressure and alkane chain length. The densities of CO 2 -saturated alkanes increase with increasing pressure via an increase in mechanical compaction and/or increase in CO 2 mole fraction in solutions. As pressure increases, CO 2 mole fraction in solution increases and, consequently, the solution viscosity decreases. It was found that the swelling of CO 2 -saturated alkanes is due to the stretching of the alkane molecules rather than the change in their average separation distance. Furthermore, the CO 2 diffusion coefficient is closely related to the pressure and alkane chain length. The increase in the length of the alkane molecule chain leads to reduction in the CO 2 diffusion coefficient. Finally, according to the results, it is expected that the swelling oil recovery and CO 2 dissolution trapping mechanisms of CO 2 injection act much stronger for lighter crude oils than medium to heavy ones, while the viscosity reduction oil recovery mechanism is more dominant for medium to heavy oils than light ones. These findings are useful for fast screening oil reservoirs to identify the most suitable one for CO 2 enhanced oil recovery−storage applications.

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Section: Resultssupporting

confidence: 77%

Section: Simulation Detailsmentioning

confidence: 99%

Molecular Dynamics Simulation of Transport and Structural Properties of CO₂–Alkanes

2021

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“…Allatom model oplsaa is used to describe the interaction between alkanes. 66,67 This force field can help to characterize thermophysical properties of PCM, such as density, melting temperature and specific heat capacity more accurately. 51 The functional form of the oplsaa force field potential is shown as:…”

Section: Simulation Methodologymentioning

confidence: 99%

“…The PCM used in this paper is n ‐Hexadecane. All‐atom model oplsaa is used to describe the interaction between alkanes 66,67 . This force field can help to characterize thermophysical properties of PCM, such as density, melting temperature and specific heat capacity more accurately 51 .…”

Section: Thermophylic Properties Of Pcm Under Different Pressuresmentioning

confidence: 99%

Modification of the phase change transfer model for underwater vehicles: A molecular dynamics approach

et al. 2020

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The thermophysical properties of phase change material (PCM) directly affect the performance of underwater vehicles. The accuracy of the phase change transfer model is an important index for evaluating the performance of PCM as well. In this paper, a molecular dynamics approach is proposed to obtain the thermophysical properties of PCM under different pressures. On such a basis, the modified models of "temperature-pressure-density," "temperaturepressure-thermal conductivity" and "pressure-specific heat capacity" are established. By comparing the simulation results with the unmodified phase change transfer model and the laboratory experimental results, it can be seen that the modified phase change transfer model has higher accuracy. Furthermore, an ocean thermal energy conversion system for underwater vehicles is deployed in the South China Sea to test the utilization performance. By the contrast between the simulated calculation of the modified model and the sea trial results, it is found that the root mean square (RMS) of accumulator pressure between the simulation and sea trial is 0.2565, and the energy storage volume RMS is 1.6868. When the accumulator pressure reaches 205 bar, the time error is 0.58%, and the energy storage volume error is 3.16%. The results indicate that the modified model is effective in practical application.

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“…The results lead to the suggestion that for long-chained alkanes the all-atom OPLS force field for long hydrocarbons, L-OPLS-AA, should be used. Glova et al [10] gives a detailed study comparing in total 10 all-atom and united-atom force fields. They simulated an Eicosane system and computed thermal, structural and dynamic properties such as the density, viscosity and crystal structure.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of the Crystallization Behavior of Octadecane on a Homogeneous Nucleus

Tafelmeier

Hiebler

2022

Crystals

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Latent heat storages have the ability to contribute to a more sustainable energy supply network. However, phase change materials (PCM) used for latent heat storages often show supercooling. This phenomenon takes place whenever the PCM begins crystallizing below the freezing point and is one of the biggest drawbacks holding back the widespread use of PCM. Nucleation agents (NA) can be used to avoid the supercooling, yet the choice of an effective NA is not straightforward. In this work, molecular dynamics (MD) simulation was tested in order to simulate the crystallization of Octadecane on a NA. The simulation results include density, phase change temperature and enthalpy as well as the crystal structure and lie in good agreement with literature values and the authors’ own experimental data. Further simulations of the crystallization process on different surfaces of homogeneous nuclei acting as a NA were performed. The results reflect the hypothesis that liquid molecules start crystallizing easier on surfaces exposing the whole chain side rather than the chain ends. With the result, that the choice of parameters for the MD simulation represent the Octadecane system reliably and further studies can be performed including heterogeneous NA.

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Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins

Abstract: Atomic-scale computational models of paraffins are critically assessed and compared.

Cited by 42 publications

References 90 publications

Molecular Dynamics Simulation of Transport and Structural Properties of CO₂–Alkanes

Molecular Dynamics Simulation of Transport and Structural Properties of CO₂–Alkanes

Modification of the phase change transfer model for underwater vehicles: A molecular dynamics approach

Molecular Dynamics Simulation of the Crystallization Behavior of Octadecane on a Homogeneous Nucleus

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Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins

Abstract: Atomic-scale computational models of paraffins are critically assessed and compared.

Cited by 42 publications

References 90 publications

Molecular Dynamics Simulation of Transport and Structural Properties of CO2–Alkanes

Molecular Dynamics Simulation of Transport and Structural Properties of CO2–Alkanes

Modification of the phase change transfer model for underwater vehicles: A molecular dynamics approach

Molecular Dynamics Simulation of the Crystallization Behavior of Octadecane on a Homogeneous Nucleus

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Product

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Molecular Dynamics Simulation of Transport and Structural Properties of CO₂–Alkanes

Molecular Dynamics Simulation of Transport and Structural Properties of CO₂–Alkanes