Heat capacity and Joule-Thomson coefficient of selected n -alkanes at 0.1 and 10 MPa in broad temperature ranges

Regueira, Teresa; Varzandeh, Farhad; Stenby, Erling Halfdan; Yan, Wei

doi:10.1016/j.jct.2017.03.034

Cited by 24 publications

(14 citation statements)

References 58 publications

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“…III B. This leads to an agreement within 0.1 k B per atom throughout the investigated temperature range with the available experimental data [37], as revealed by Fig. 7.…”

Section: B United-atom Simulationssupporting

confidence: 86%

“…It is interesting to note that the united-atom potential lead again to a slight overestimation of c p (T ) in comparison to the available experimental data [37]. This could be coincidence, however, there may also be a reason why different potentials lead to similar errors.…”

Section: B United-atom Simulationsmentioning

confidence: 80%

“…are shown in their insets. Experimental data on cp for n−hexadecane [37] and PMMA [38] are shown in black lines. They are compared to three numerical data sets: classical all-atom simulations (blue circles), results obtained using the harmonic reference method [21] (green triangles down) and from the methodology proposed in this work (red triangles up).…”

Section: A Explicit-atom Simulationsmentioning

confidence: 99%

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Comparing simulated specific heat of liquid polymers and oligomers to experiments

Gao,

Menzel,

Mueser

et al. 2021

Preprint

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The specific heat is a central property of condensed matter systems including polymers and oligomers in their condensed phases. Yet, predictions of this quantity from molecular simulations and successful comparisons to experimental data are scarce if existing at all. One reason for this may be that the internal energy and thus the specific heat cannot be coarse-grained so that they defy their rigorous computation with united-atom models. Moreover, many modes in a polymer barely contribute to the specific heat because of their quantum mechanical nature. Here, we demonstrate that an analysis of the mass-weighted velocity autocorrelation function allows specific heat predictions to be corrected for quantum effects so that agreement with experimental data is on par with predictions of other routinely computed quantities. We outline how to construct corrections for both all-atom and united-atom descriptions of chain molecules. Corrections computed for eleven hydrocarbon oligomers and commodity polymers deviate by less than kB/10 within a subset of nine molecules. Our results may benefit the prediction of heat conductivity.

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“…III B. This leads to an agreement within 0.1 k B per atom throughout the investigated temperature range with the available experimental data [37], as revealed by Fig. 7.…”

Section: B United-atom Simulationssupporting

confidence: 86%

Section: B United-atom Simulationsmentioning

confidence: 80%

Section: A Explicit-atom Simulationsmentioning

confidence: 99%

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Comparing simulated specific heat of liquid polymers and oligomers to experiments

Gao,

Menzel,

Mueser

et al. 2021

Preprint

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“…The pressure was read and recorded by using a pressure transducer VEGABAR 17, which was calibrated against a reference pressure transducer with an accuracy of 0.25 bar, connected to a data acquisition unit Keysight 34972A. A schematic of the experimental setup can be found elsewhere (Regueira et al 2017).…”

Section: Methodsmentioning

confidence: 99%

Experimental Study of the Phase Behavior of Hydrocarbon Fluids in Porous Media at Atmospheric and Elevated Pressures

Regueira¹,

Sandoval²,

Stenby³

et al. 2019

Proceedings of the 7th Unconventional Resources Technology Conference

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“… 28 − 31 For binary systems, only (CO 2 + CH 4 ) 32 and (CO 2 + Ar) 33 systems that contain the components relevant to CCS have been reported. Due to the difficulty in constructing experimental devices and measuring the Joule–Thomson effect, equations of state, 34 − 36 molecular simulation, 37 − 39 and computer software modeling 40 have been popular with mathematical modeling on the Joule–Thomson effect, in recent years.…”

Section: Introductionmentioning

confidence: 99%

Joule–Thomson Effect on a CCS-Relevant (CO₂ + N₂) System

et al. 2021

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The Joule–Thomson effect is a key chemical thermodynamic property that is encountered in several industrial applications for CO 2 capture and storage (CCS). An apparatus was designed and built for determining the Joule–Thomson effect. The accuracy of the device was verified by comparing the experimental data with the literature on nitrogen and carbon dioxide. New Joule–Thomson coefficient (μ JT ) measurements for three binary mixtures of (CO 2 + N 2 ) with molar compositions x N 2 = (0.05, 0.10, 0.50) were performed in the temperature range between 298.15 and 423.15 K and at pressures up to 14 MPa. Three equations of state (GERG-2008 equation, AGA8-92DC, and the Peng–Robinson) were used to calculate the μ JT compared with the corresponding experimental data. All of the equations studied here except PR have shown good prediction of μ JT for (CO 2 + N 2 ) mixtures. The relative deviations with respect to experimental data for all (CO 2 + N 2 ) mixtures from the GERG-2008 were within the ±2.5% band, and the AGA8-DC92 EoSs were within ±3%. The Joule–Thomson inversion curve (JTIC) has also been modeled by the aforementioned EoSs, and a comparison was made between the calculated JTICs and the available literature data. The GERG-2008 and AGA8-92DC EoSs show good agreement in predicting the JTIC for pure CO 2 and N 2 . The PR equation only matches well with the JTIC for pure N 2 , while it gives a poor prediction for pure CO 2 . For the (CO 2 + N 2 ) mixtures, the three equations all give similar results throughout the full span of JTICs. The temperature and pressure of the transportation and compression conditions in CCS are far lower than the corresponding predicted P inv,max and T inv,max for (CO 2 + N 2 ) mixtures.

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Heat capacity and Joule-Thomson coefficient of selected n -alkanes at 0.1 and 10 MPa in broad temperature ranges

Cited by 24 publications

References 58 publications

Comparing simulated specific heat of liquid polymers and oligomers to experiments

Comparing simulated specific heat of liquid polymers and oligomers to experiments

Experimental Study of the Phase Behavior of Hydrocarbon Fluids in Porous Media at Atmospheric and Elevated Pressures

Joule–Thomson Effect on a CCS-Relevant (CO₂ + N₂) System

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Heat capacity and Joule-Thomson coefficient of selected n -alkanes at 0.1 and 10 MPa in broad temperature ranges

Cited by 24 publications

References 58 publications

Comparing simulated specific heat of liquid polymers and oligomers to experiments

Comparing simulated specific heat of liquid polymers and oligomers to experiments

Experimental Study of the Phase Behavior of Hydrocarbon Fluids in Porous Media at Atmospheric and Elevated Pressures

Joule–Thomson Effect on a CCS-Relevant (CO2 + N2) System

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Product

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Joule–Thomson Effect on a CCS-Relevant (CO₂ + N₂) System