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

ABSTRACT: 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-C6 and n-C14 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.

SUBMITTER: Chen X

PROVIDER: S-EPMC7407551 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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

Chen Xuejiao X Hou Lei L Wei Xiaoyu X Bedrov Dmitry D

ACS omega 20200720 30

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 ...[more]

PMID: 32775856

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Project description:In oil fields, the formation of water-in-waxy crude oil emulsion is inevitable. The dissolved/crystallized state wax can interact with asphaltenes and then greatly affect the emulsion stability. However, studies on this aspect are still insufficient. In this work, the effects of the test temperature (30 °C well above the wax appearance temperature (WAT) and 15 °C well below the WAT) and asphaltene concentration (0∼1.5 wt %) on the stability of the water-in-model waxy crude oil emulsions containing 10 wt % wax were systematically investigated. When the model crude oils contain no wax, the flowability of the oils is good and the asphaltene concentration has little influence on the oil rheology. Increasing the asphaltene concentration facilitates the adsorption of asphaltenes to the oil-water interface, thus reducing the interfacial tension and water droplet size while enhancing the interfacial dilatational modulus. The stability of the emulsions improves with the increase in the asphaltene concentration, but the emulsions are still unstable. When the model crude oils contain 10 wt % wax, the WAT slightly decreases from the initial 25 to 24 °C after the addition of asphaltenes. The oil rheology is greatly improved by the addition of 0.05 wt % asphaltenes. With the further increase of the asphaltene concentration, the improved rheological ability of the asphaltenes deteriorates rapidly. At the asphaltene concentration of 1.5 wt %, the oil rheology is dramatically aggravated. The stability of the emulsion containing 10 wt % wax is mainly controlled by two aspects: on the one hand, the dissolved-state wax (30 °C) could facilitate the adsorption of asphaltenes to the interface, further reduce the interfacial tension and the water droplet size, and enhance the interfacial dilatational modulus; on the other hand, the wax crystals precipitated in the oil phase (15 °C) can form a stronger network structure at relatively high asphaltene concentrations (0.5∼1.5 wt %) and then immobilize the water droplets. The above two aspects greatly improve the sedimentation and coalescence stabilities of the emulsions at 15 °C. In addition, we did not find persuasive evidence showing that the wax could crystallize around the water droplets and strengthen the oil-water interfacial films.

Project description:The integration of local heat sources with solid-state nanopores offers new means for controlling the transmembrane transport of charged biomacromolecules. In the case of electrophoretic transport of DNA, recent experimental studies revealed unexpected temperature dependences of the DNA capture rate, the DNA translocation velocity, and the ionic current blockades produced by the presence of DNA in the nanopore. Here, we report the results of all-atom molecular dynamics simulations that elucidated the effect of temperature on the key microscopic processes governing electric field-driven transport of DNA through nanopores. Mimicking the experimental setup, we simulated the capture and subsequent translocation of short DNA duplexes through a locally heated nanopore at several temperatures and electrolyte conditions. The temperature dependence of ion mobility at the DNA surface was found to cause the dependence of the relative conductance blockades on temperature. To the first order, the effective force on DNA in the nanopore was found to be independent of temperature, despite a considerable reduction of solution viscosity. The temperature dependence of the solution viscosity was found to make DNA translocations faster for a uniformly heated system but not in the case of local heating that does not affect viscosity of solution surrounding the untranslocated part of the molecule. Increasing solution temperature was also found to reduce the lifetime of bonds formed between cations and DNA. Using a flow suppression algorithm, we were able to separate the effects of electro-osmotic flow and direct ion binding, finding the reduced durations of DNA-ion bonds to increase, albeit weakly, the effective force experienced by DNA in an electric field. Unexpectedly, our simulations revealed a considerable temperature dependence of solvent velocity at the DNA surface-slip velocity, an effect that can alter hydrodynamic coupling between the motion of DNA and the surrounding fluid.

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

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

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