Quantifying physical properties of Weyburn oil via molecular dynamics simulation

Uddin, Mafiz; Coombe, D.; Ivory, John

doi:10.1016/j.cej.2016.05.050

Cited by 13 publications

(12 citation statements)

References 15 publications

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“…Uddin et al recently used the OPLS-AA force field for hydrocarbon system property calculation 15 and quantifying physical properties of oils. 16 Recently, Verma et al 17 also used the OPLS-AA force field, in conjunction with the L-OPLS parameters developed by Siu et al for long-chain alkanes, 18 to predict densities and viscosities of pure-component and binary sytems of n-octane, n-dodecane, n-hexadecane, and n-decylbenzene at temperatures and pressures up to 423.15 K and 5000 bar, which are typical fuel injection conditions in modern common rail diesel engines. They found densities and viscosities within 4% and 25% relative error, respectively, compared to experimental values.…”

Section: Introductionmentioning

confidence: 99%

Impact of Molecular Structure on Properties of n-Hexadecane and Alkylbenzene Binary Mixtures

et al. 2018

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Because of the complexity of petroleum-based fuels, researchers typically use simplified mixtures, known as surrogates, to study combustion behavior and to attempt to identify how physical properties are related to combustion. The process of determining the surrogate composition to yield a desired set of thermophysical properties can be a complicated and time-consuming task. As a result, the use of computer simulations to narrow the number of possible surrogate compositions is beginning to be explored. Herein, molecular dynamics (MD) simulations are used to model binary mixtures of n-hexadecane with either benzene, toluene, n-ethylbenzene, n-propylbenzene, or n-butylbenzene. Calculated densities are in quantitative agreement with experimental values. With the exception of the mixtures containing benzene, simulated excess molar volumes are also in very good agreement with measured values. Isentropic bulk moduli are in qualitative agreement with experiment, and reproduce interesting trends observed in the experimental data. Specifically, minima in the bulk moduli at intermediate compositions of several of the alkylbenzenes are correctly reproduced. In addition, the structures of the fluids are also examined. For mixtures of n-hexadecane with alkylbenzenes with longer chains, the orientation of the aromatic rings is not substantially impacted by composition. In contrast, increasing n-hexadecane content increases the ratio of parallel to perpendicular arrangements of benzene and toluene molecules. In those mixtures, this change in orientation of the aromatic rings could be responsible for the minima observed in the bulk moduli data. These results show that MD simulations can assist in development of fuel surrogates, both by predicting thermophysical properties and by providing insight into how molecular structure and composition affect those properties.

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Section: Introductionmentioning

confidence: 99%

Impact of Molecular Structure on Properties of n-Hexadecane and Alkylbenzene Binary Mixtures

et al. 2018

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“…15 shows the predicted viscosity temperature dependence and compares this with experimental values from Lo [29]. The role of solution gas on liquid phase viscosity is explored in greater detail in our companion paper on the Weyburn oil [24] (see Fig. 16).…”

Section: Non-equilibrium Properties Resultsmentioning

confidence: 92%

“…The next section describes, via a stage-wise process, the idealized compositional system we will study mechanistically in this paper. Thereafter, a second paper II, Uddin et al [24], addresses specifically an actual crude oil system from the Weyburn field. Appendices A and C give a more complete perspective of how these concepts may be generalized to heavier oil systems.…”

Section: Oil Chemistrymentioning

confidence: 99%

“…First, however, our companion paper [24] illustrates a practical application of our MD property generation technology to an important light oil system, the Weyburn oil which has been subjected to extensive CO 2 flooding. As such, this paper gives an indication of how necessary physical property generation can be utilized in conjunction with reservoir simulation modeling to assess the merits of a specific commercial EOR process.…”

Section: Table 10mentioning

confidence: 99%

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Molecular dynamics analysis of compositional effects in hydrocarbon systems property calculations

Uddin

Coombe

Ivory

2016

Chemical Engineering Journal

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“…Additionally, they provide an exhaustive explanation of the experimental data on the reactivity of hydrocarbons and predict possible routes of their chemical transformations . Molecular dynamics nowadays enters the field of petroleum chemistry . Thus, Wang и Hou have simulated molecular properties of 71 hydrocarbons by means of molecular dynamics .…”

Section: Introductionmentioning

confidence: 99%

Light gasoil of catalytic cracking: A quantitative description of the physical properties by joint use of chromato‐mass‐spectrometry and molecular dynamics

Ilyina

Khamitov

Галиахметов

et al. 2019

J Chinese Chemical Soc

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In the present work, the composition and relative density of light gasoil of catalytic cracking (LGCC) were studied using chromato-mass-spectrometry and its key physical properties were numerically simulated using molecular dynamics. We have studied the distribution of hydrocarbon compounds over narrow fractions ofLGCC. We have applied the ASTM D2892-11a standard distillation to find the component composition of LGCC and its narrow fractions obtained from a mixture of West Siberian oils. Molecular dynamics simulations were performed using the GROMOS96 54a7 force field for the ensemble of constant number of particles (N), pressure (P) and temperature (T) (NPT) ensemble under the constant temperature and constant pressure conditions. The topologies of the structures under study were generated by the automated topology builder (ATB) service. Both the chromatographic mass spectrometry experiments and molecular dynamics simulations indicate the contents of aromatic hydrocarbons in LGCC from the mixture of West Siberian oils up to 80 wt%. K E Y W O R D Schromato-mass-spectrometry, GROMACS, light gasoil of catalytic cracking, molecular dynamics, NPT

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Quantifying physical properties of Weyburn oil via molecular dynamics simulation

Cited by 13 publications

References 15 publications

Impact of Molecular Structure on Properties of n-Hexadecane and Alkylbenzene Binary Mixtures

Impact of Molecular Structure on Properties of n-Hexadecane and Alkylbenzene Binary Mixtures

Molecular dynamics analysis of compositional effects in hydrocarbon systems property calculations

Light gasoil of catalytic cracking: A quantitative description of the physical properties by joint use of chromato‐mass‐spectrometry and molecular dynamics

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