Diffusion and thermal conductivity of the mixture of paraffin and polystyrene for thermal energy storage: A molecular dynamics study

Liu, Xinjian; Lin, Changpeng; Rao, Zhonghao

doi:10.1016/j.joei.2016.05.008

Cited by 17 publications

(8 citation statements)

References 37 publications

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“…The microencapsulated phase change materials (MEPCM) that constitute paraffin and polystyrene were considered by Liu et al 107 n -Octacosanoic (C 28 H 58 ), n -docosane (C 22 H 46 ), and polystyrene were modeled for use in the simulations ( Fig. 29 ).…”

Section: Background Overviewmentioning

confidence: 99%

“…These materials have simple structures and can be simulated using the hybrid potentials of PCFF and Leonard-Jones using the molecular dynamics method as one of the best force fields. Albeit, as listed in Table 1, several force fields were utilized for PCMs such as Snyder force field, 28 Ryckaert and Bellemans, 29,31 COMPASS, 41,45,51,65–67,70,78–81,87,96,102–108 PYS, 43,50 Weber, 47 Buckingham, 49,54 NERD, 53,68,71–73,86,94,97 EIM, 55 GROMOS, 57,60,61 CHARMM, 59,83,90 OPLSAA, 64,109 Universal force field (UFF), 75,82,95,111 PCFF, 37,76,84,85 TraPPE, 77 Dreiding, 89 Born–Mayer–Huggins (BMH), 93 GAFF, 98,101 CVFF. 110 Some of the utilized force fields were placed in the simulated material box of Table 8 in {} signs.…”

Section: A Molecular Dynamics Based Grouping (Pcm Simulation Table)mentioning

confidence: 99%

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Molecular dynamics simulations of phase change materials for thermal energy storage: a review

2022

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Section: Background Overviewmentioning

confidence: 99%

Section: A Molecular Dynamics Based Grouping (Pcm Simulation Table)mentioning

confidence: 99%

Molecular dynamics simulations of phase change materials for thermal energy storage: a review

2022

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“…Lin and Rao 15 considered n -C 20 as the representative of the paraffin molecule and investigated bulk thermal conductivity and phase behavior. Liu et al 16 constructed a mixture model consisting of paraffin ( n -C 28 and n -C 22 ) and polystyrene to study the heat and mass transfer of this system using the nonequilibrium MD (NEMD) method. Makrodimitri et al 17 studied the viscosity of pure n -alkanes from n -C 8 up to n -C 96 by MD simulations and found good agreement between viscosities predicted from simulations and the available experimental data at various temperatures.…”

Section: Introductionmentioning

confidence: 99%

Transport Properties of Waxy Crude Oil: A Molecular Dynamics Simulation Study

et al. 2020

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To study the effects of paraffin on viscosity of waxy crude oil and transport properties of small molecules, light and waxy crude oil models were investigated at atmospheric pressure and 293–323 K temperature range using atomistic molecular dynamics simulations. The optimized parameters for liquid simulations all-atom (OPLS-AA) and atomistic polarizable potential for liquids, electrolytes, and polymers (APPLE&P) force fields were employed. The self-diffusion coefficients, viscosity, and paraffin configurations were compared for two oil models and between the two employed force fields. However, the behavior of paraffin molecules predicted by two force fields was quite different. Simulations using the OPLS-AA force field showed crystallization of longer paraffin molecules below 323 K, while simulations with the APPLE&P force field demonstrated a homogeneous mixture down to 293 K. To provide additional validation of the employed force fields, the density, diffusion coefficient, and crystallization of pure alkanes were compared with experimental data. The density and diffusion coefficients of n -C 6 and n -C 14 simulated with the APPLE&P force field were found to be in much closer agreement with the experimental data. The OPLS-AA force field was found to overestimate the crystallization temperature of pure alkanes. Therefore, simulations with the APPLE&P provide more realistic description of the waxy oil structure and transport properties. In this temperature range, the paraffin molecules are homogeneously distributed in the mixture, and viscosity of the system increased by a factor of two compared to light oil. Crystallization of paraffins requires lower temperatures or/and the presence of other components such as nanoparticles or asphaltene molecules to facilitate nucleation.

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“…In recent years, energy storage has become a more and more important tool for energy utilization. 1,2 For large-scale energy storage, compressed air energy storage (CAES) and pumped storage are the two main feasible methods. [3][4][5] Compared to pumped storage, CAES has the advantages of fewer environmental restrictions, fewer construction costs, and so on.…”

Section: Introductionmentioning

confidence: 99%

Characteristic of a multistage reheating radial inflow in supercritical compressed air energy storage with variable operating parameters

Wen

Zhang

et al. 2018

Proceedings of the Institution of Mechanical Engineers, Part A:

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In the present study, aerodynamic performance of a four-stage reheating radial inflow turbine, which is adopted in the 1.5 MW supercritical compressed air energy storage system, is analyzed by using the method of integral numerical calculation. Results illustrate that when the inlet total pressure of the first stage is decreased, the expansion ratio of the fourth stage decreases the most. System isentropic efficiency decreases about 1% when the inlet total pressure of the first stage is changed from 7 MPa to 3 MPa, and the fourth stage's isentropic efficiency decreases about 7%. When the rotational speed is decreased, isentropic efficiency and total power decrease gradually and isentropic efficiency changes from 90.5% at 110% speed ratio to 71.1% at 60% speed ratio. Increasing reheating temperature results to the decrease of mass flow rate and isentropic efficiency and the increase of total power. Total power increases by about 105% when the reheating temperature is changed from 60 C to 520 C. When the guide vane opening of the first stage is increased, the expansion ratio of the first stage shows different trends compared to other stages and mass flow rates, and total power are proportional to the guide vane opening. System isentropic efficiency decreases by about 4% when the guide vane opening is adjusted from 80% to 30%.

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Diffusion and thermal conductivity of the mixture of paraffin and polystyrene for thermal energy storage: A molecular dynamics study

Cited by 17 publications

References 37 publications

Molecular dynamics simulations of phase change materials for thermal energy storage: a review

Molecular dynamics simulations of phase change materials for thermal energy storage: a review

Transport Properties of Waxy Crude Oil: A Molecular Dynamics Simulation Study

Characteristic of a multistage reheating radial inflow in supercritical compressed air energy storage with variable operating parameters

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