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Journal articles on the topic 'Molecular Dynamics- Fluids'

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Author: Grafiati

Published: 6 September 2023

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1

Loya, Adil, Antash Najib, Fahad Aziz, Asif Khan, Guogang Ren, and Kun Luo. "Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids." Beilstein Journal of Nanotechnology 13 (July 7, 2022): 620–28. http://dx.doi.org/10.3762/bjnano.13.54.

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The addition of metal oxide nanoparticles to fluids has been used as a means of enhancing the thermal conductive properties of base fluids. This method formulates a heterogeneous fluid conferred by nanoparticles and can be used for high-end fluid heat-transfer applications, such as phase-change materials and fluids for internal combustion engines. These nanoparticles can enhance the properties of both polar and nonpolar fluids. In the current paper, dispersions of nanoparticles were carried out in hydrocarbon and aqueous-based fluids using molecular dynamic simulations (MDS). The MDS results have been validated using the autocorrelation function and previous experimental data. Highly concurrent trends were achieved for the obtained results. According to the obtained results of MDS, adding CuO nanoparticles increased the thermal conductivity of water by 25% (from 0.6 to 0.75 W·m−1·K−1). However, by adding these nanoparticles to hydrocarbon-based fluids (i.e., alkane) the thermal conductivity was increased three times (from 0.1 to 0.4 W·m−1·K−1). This approach to determine the thermal conductivity of metal oxide nanoparticles in aqueous and nonaqueous fluids using visual molecular dynamics and interactive autocorrelations demonstrate a great tool to quantify thermophysical properties of nanofluids using a simulation environment. Moreover, this comparison introduces data on aqueous and nonaqueous suspensions in one study.

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2

Toxvaerd, S. "Fragmentation of fluids by molecular dynamics." Physical Review E 58, no. 1 (July 1, 1998): 704–12. http://dx.doi.org/10.1103/physreve.58.704.

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3

Colonna, Piero, and Paolo Silva. "Dense Gas Thermodynamic Properties of Single and Multicomponent Fluids for Fluid Dynamics Simulations." Journal of Fluids Engineering 125, no. 3 (May 1, 2003): 414–27. http://dx.doi.org/10.1115/1.1567306.

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The use of dense gases in many technological fields requires modern fluid dynamic solvers capable of treating the thermodynamic regions where the ideal gas approximation does not apply. Moreover, in some high molecular fluids, nonclassical fluid dynamic effects appearing in those regions could be exploited to obtain more efficient processes. This work presents the procedures for obtaining nonconventional thermodynamic properties needed by up to date computer flow solvers. Complex equations of state for pure fluids and mixtures are treated. Validation of sound speed estimates and calculations of the fundamental derivative of gas dynamics Γ are shown for several fluids and particularly for Siloxanes, a class of fluids that can be used as working media in high-temperature organic Rankine cycles. Some of these fluids have negative Γ regions if thermodynamic properties are calculated with the implemented modified Peng-Robinson thermodynamic model. Results of flow simulations of one-dimensional channel and two-dimensional turbine cascades will be presented in upcoming publications.

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4

Perez, Felipe, and Deepak Devegowda. "A Molecular Dynamics Study of Primary Production from Shale Organic Pores." SPE Journal 25, no. 05 (May 22, 2020): 2521–33. http://dx.doi.org/10.2118/201198-pa.

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Summary We created a model of mature kerogen saturated with a black oil. Our fluid model spans light, intermediate, and long alkane chains; and aromatics, asphaltenes, and resins. The maximum pore diameter of our kerogen model is 2.5 nm. The insertion of a microfracture in the system allows us to study fluid transport from kerogen to the microfracture, which is the rate-limiting step in hydrocarbon production from shales. Our results indicate that the composition of the produced fluids changes with time, transitioning from a dry/wet gas to a gas condensate, becoming heavier with time. However, at any given time, the produced fluid is significantly lighter than the in-situ fluid. The species with the greatest mobility is methane, which is expected because it is the lightest molecule in the fluid and its ability to migrate is greater than that of all other fluid molecules. A sensitivity analysis shows that the produced fluid composition strongly depends on the initial composition of the fluids in organic pores.

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5

Barski, Marek, Małgorzata Chwał, and Piotr Kędziora. "Molecular Dynamics in Simulation of Magneto-Rheological Fluids Behavior." Key Engineering Materials 542 (February 2013): 11–27. http://dx.doi.org/10.4028/www.scientific.net/kem.542.11.

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The present paper is devoted to computational simulations of magneto - rheological fluids behavior subjected to external magnetic fields. In order to perform these simulations the modified molecular dynamic algorithm is adopted. The theoretical model of the magneto - rheological fluid in micro scale as well as the basic interactions between the ferromagnetic particles are discussed. Moreover, the classical molecular dynamic algorithm and its necessary modifications are also described. The proposed approach makes possible to study the process of the internal structure (constructed from the ferromagnetic particles) formation under external magnetic field. The obtained results in the form of the particle distribution in the representative volume can be further used in order to evaluate the mechanical or physical properties of the fluid in macro scale, for example magnetic permeability, heat conduction, etc.

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6

Hawlitzky, M., J. Horbach, and K. Binder. "Simulations of Glassforming Network Fluids: Classical Molecular Dynamics versus Car-Parrinello Molecular Dynamics." Physics Procedia 6 (2010): 7–11. http://dx.doi.org/10.1016/j.phpro.2010.09.021.

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7

Toro-Labbé, Alejándro, Rolf Lustig, and William A. Steele. "Specific heats for simple molecular fluids from molecular dynamics simulations." Molecular Physics 67, no. 6 (August 20, 1989): 1385–99. http://dx.doi.org/10.1080/00268978900101881.

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8

Das, Sanjit K., Mukul M. Sharma, and Robert S. Schechter. "Solvation Force in Confined Molecular Fluids Using Molecular Dynamics Simulation." Journal of Physical Chemistry 100, no. 17 (January 1996): 7122–29. http://dx.doi.org/10.1021/jp952281g.

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9

Nwobi, Obika C., Lyle N. Long, and Michael M. Micci. "Molecular Dynamics Studies of Properties of Supercritical Fluids." Journal of Thermophysics and Heat Transfer 12, no. 3 (July 1998): 322–27. http://dx.doi.org/10.2514/2.6364.

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10

Keblinski, P., J. Eggebrecht, D. Wolf, and S. R. Phillpot. "Molecular dynamics study of screening in ionic fluids." Journal of Chemical Physics 113, no. 1 (July 2000): 282–91. http://dx.doi.org/10.1063/1.481819.

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11

Steele, William A., and Renzo Vallauri. "Computer simulations of pair dynamics in molecular fluids." Molecular Physics 61, no. 4 (July 1987): 1019–30. http://dx.doi.org/10.1080/00268978700101621.

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12

Smith, Steven W., Carol K. Hall, and Benny D. Freeman. "Molecular dynamics study of entangled hard‐chain fluids." Journal of Chemical Physics 104, no. 14 (April 8, 1996): 5616–37. http://dx.doi.org/10.1063/1.471802.

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13

Wang, Jee-Ching, and Saroja Saroja. "Modeling Confined Fluids: An NhPT Molecular Dynamics Method." Molecular Simulation 29, no. 8 (August 2003): 495–508. http://dx.doi.org/10.1080/0892702031000065575.

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14

Allen, Michael P., and Friederike Schmid. "A thermostat for molecular dynamics of complex fluids." Molecular Simulation 33, no. 1-2 (January 2007): 21–26. http://dx.doi.org/10.1080/08927020601052856.

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15

Barisik, Murat, and Ali Beskok. "Equilibrium molecular dynamics studies on nanoscale-confined fluids." Microfluidics and Nanofluidics 11, no. 3 (April 3, 2011): 269–82. http://dx.doi.org/10.1007/s10404-011-0794-5.

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16

Kabadi, Vinayak N., and William A. Steele. "Molecular Dynamics of Fluids: The Gaussian Overlap Model." Berichte der Bunsengesellschaft für physikalische Chemie 89, no. 1 (January 1985): 2–9. http://dx.doi.org/10.1002/bbpc.19850890103.

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17

Smith, Steven W., Carol K. Hall, and Benny D. Freeman. "Molecular Dynamics for Polymeric Fluids Using Discontinuous Potentials." Journal of Computational Physics 134, no. 1 (June 1997): 16–30. http://dx.doi.org/10.1006/jcph.1996.5510.

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18

Salehin, Rofiques, Rong-Guang Xu, and Stefanos Papanikolaou. "Colloidal Shear-Thickening Fluids Using Variable Functional Star-Shaped Particles: A Molecular Dynamics Study." Materials 14, no. 22 (November 14, 2021): 6867. http://dx.doi.org/10.3390/ma14226867.

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Complex colloidal fluids, depending on constituent shapes and packing fractions, may have a wide range of shear-thinning and/or shear-thickening behaviors. An interesting way to transition between different types of such behavior is by infusing complex functional particles that can be manufactured using modern techniques such as 3D printing. In this paper, we perform 2D molecular dynamics simulations of such fluids with infused star-shaped functional particles, with a variable leg length and number of legs, as they are infused in a non-interacting fluid. We vary the packing fraction (ϕ) of the system, and for each different system, we apply shear at various strain rates, turning the fluid into a shear-thickened fluid and then, in jammed state, rising the apparent viscosity of the fluid and incipient stresses. We demonstrate the dependence of viscosity on the functional particles’ packing fraction and we show the role of shape and design dependence of the functional particles towards the transition to a shear-thickening fluid.

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19

HUANG, SHENG-YOU, XIAN-WU ZOU, ZHI-JIE TAN, and ZHUN-ZHI JIN. "DETERMINATION OF THE VAPOR-LIQUID CRITICAL POINT FROM THE SHORT-TIME DYNAMICS." Modern Physics Letters B 15, no. 12n13 (June 10, 2001): 369–74. http://dx.doi.org/10.1142/s0217984901001768.

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Considering the average potential energy per particle as the parameter, we investigate the early-time dynamics of vapor-liquid transition in the critical region for 2D Lennard-Jones fluids by using NVT molecular dynamics simulations. The results verify the existence of short-time dynamic scaling in the fluid systems and show that the critical point Tc can be determined by the universal short-time behavior. The obtained value of Tc = 0.540 from the short-time dynamics is very close to the value of 0.533 from the Monte Carlo simulations in the equilibrium state of the systems.

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20

Winkler, Roland G., Rolf H. Schmid, Anja Gerstmair, and Peter Reineker. "Molecular dynamics simulation study of the dynamics of fluids in thin films." Journal of Chemical Physics 104, no. 20 (May 22, 1996): 8103–11. http://dx.doi.org/10.1063/1.471497.

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21

Angelis, Dimitrios, Filippos Sofos, Konstantinos Papastamatiou, and Theodoros E. Karakasidis. "Fluid Properties Extraction in Confined Nanochannels with Molecular Dynamics and Symbolic Regression Methods." Micromachines 14, no. 7 (July 19, 2023): 1446. http://dx.doi.org/10.3390/mi14071446.

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In this paper, we propose an alternative road to calculate the transport coefficients of fluids and the slip length inside nano-conduits in a Poiseuille-like geometry. These are all computationally demanding properties that depend on dynamic, thermal, and geometrical characteristics of the implied fluid and the wall material. By introducing the genetic programming-based method of symbolic regression, we are able to derive interpretable data-based mathematical expressions based on previous molecular dynamics simulation data. Emphasis is placed on the physical interpretability of the symbolic expressions. The outcome is a set of mathematical equations, with reduced complexity and increased accuracy, that adhere to existing domain knowledge and can be exploited in fluid property interpolation and extrapolation, bypassing timely simulations when possible.

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22

Andryushchenko, Vladimir, and Valeriy Rudyak. "Kinetic Model of Fluids Molecules Diffusion in Porous Media." Siberian Journal of Physics 6, no. 4 (December 1, 2011): 89–94. http://dx.doi.org/10.54362/1818-7919-2011-6-4-89-94.

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Model of molecular fluids diffusion in porous media develop on the base of elementary kinetic theory. The dependence of self-diffusion and diffusion coefficients from pore sizes, porosity, and fluid density has been obtained. The predictions of created model have been compared with molecular dynamics modeling data

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23

KANO, Asumi, Tomohiro TSUJI, and Shigeomi CHONO. "Molecular dynamics simulation of shear flows of anisotropic fluids." Proceedings of Conference of Chugoku-Shikoku Branch 2017.55 (2017): K0502. http://dx.doi.org/10.1299/jsmecs.2017.55.k0502.

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24

Lapenta, Giovanni, Giovanni Maizza, Antonio Palmieri, Gianmarco Boretto, and Massimo Debenedetti. "Phase transitions in electrorheological fluids using molecular dynamics simulations." Physical Review E 60, no. 4 (October 1, 1999): 4505–10. http://dx.doi.org/10.1103/physreve.60.4505.

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25

Cieplak, Marek, and Jayanth R. Banavar. "Molecular dynamics of immiscible fluids in chemically patterned nanochannels." Journal of Chemical Physics 128, no. 10 (March 14, 2008): 104709. http://dx.doi.org/10.1063/1.2837804.

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26

Wang, Jee-Ching, and Kristen A. Fichthorn. "A method for molecular dynamics simulation of confined fluids." Journal of Chemical Physics 112, no. 19 (May 15, 2000): 8252–59. http://dx.doi.org/10.1063/1.481430.

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27

Cieplak, M. "Molecular dynamics of fluids and droplets in patterned nanochannels." European Physical Journal Special Topics 161, no. 1 (July 2008): 35–44. http://dx.doi.org/10.1140/epjst/e2008-00748-1.

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28

Toxvaerd, S. "Molecular Dynamics Simulations of Isomerization Kinetics in Condensed Fluids." Physical Review Letters 85, no. 22 (November 27, 2000): 4747–50. http://dx.doi.org/10.1103/physrevlett.85.4747.

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29

Thomas, Jason C., and Richard L. Rowley. "Transient molecular dynamics simulations of viscosity for simple fluids." Journal of Chemical Physics 127, no. 17 (November 7, 2007): 174510. http://dx.doi.org/10.1063/1.2784117.

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30

Pickering, Steven, and Ian Snook. "Molecular dynamics study of the crystallisation of metastable fluids." Physica A: Statistical Mechanics and its Applications 240, no. 1-2 (June 1997): 297–304. http://dx.doi.org/10.1016/s0378-4371(97)00153-2.

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31

Duan, Zhenhao, Nancy Møller, and John H. Wears. "Molecular dynamics equation of state for nonpolar geochemical fluids." Geochimica et Cosmochimica Acta 59, no. 8 (April 1995): 1533–38. http://dx.doi.org/10.1016/0016-7037(95)00059-9.

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32

Ju, Jianwei, Paul M. Welch, Kim Ø. Rasmussen, Antonio Redondo, Peter Vorobieff, and Edward M. Kober. "Effective particle size from molecular dynamics simulations in fluids." Theoretical and Computational Fluid Dynamics 32, no. 2 (December 8, 2017): 215–33. http://dx.doi.org/10.1007/s00162-017-0450-0.

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33

Ladanyi, Branka M., and Richard M. Stratt. "Short-Time Dynamics of Vibrational Relaxation in Molecular Fluids." Journal of Physical Chemistry A 102, no. 7 (February 1998): 1068–82. http://dx.doi.org/10.1021/jp972517b.

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34

Ranganathan, S., G. S. Dubey, and K. N. Pathak. "Molecular-dynamics study of two-dimensional Lennard-Jones fluids." Physical Review A 45, no. 8 (April 1, 1992): 5793–97. http://dx.doi.org/10.1103/physreva.45.5793.

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35

Luo, Huaqiang, Giovanni Ciccotti, Michel Mareschal, Madeleine Meyer, and Bernard Zappoli. "Thermal relaxation of supercritical fluids by equilibrium molecular dynamics." Physical Review E 51, no. 3 (March 1, 1995): 2013–21. http://dx.doi.org/10.1103/physreve.51.2013.

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36

Voulgarakis, Nikolaos K., and Jhih-Wei Chu. "Bridging fluctuating hydrodynamics and molecular dynamics simulations of fluids." Journal of Chemical Physics 130, no. 13 (April 7, 2009): 134111. http://dx.doi.org/10.1063/1.3106717.

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37

Mehdipour, Nargess, Neda Mousavian, and Hossein Eslami. "Molecular dynamics simulation of the diffusion of nanoconfined fluids." Journal of the Iranian Chemical Society 11, no. 1 (May 30, 2013): 47–52. http://dx.doi.org/10.1007/s13738-013-0274-9.

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38

Rudyak, Valery Ya, Sergey L. Krasnolutskii, and Denis A. Ivanov. "Molecular dynamics simulation of nanoparticle diffusion in dense fluids." Microfluidics and Nanofluidics 11, no. 4 (May 15, 2011): 501–6. http://dx.doi.org/10.1007/s10404-011-0815-4.

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39

Kabadi, Vinayak N. "Molecular Dynamics of Fluids: The Gaussian Overlap Model II." Berichte der Bunsengesellschaft für physikalische Chemie 90, no. 4 (April 1986): 327–32. http://dx.doi.org/10.1002/bbpc.19860900403.

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40

Martini, Ashlie, Stefan J. Eder, and Nicole Dörr. "Tribochemistry: A Review of Reactive Molecular Dynamics Simulations." Lubricants 8, no. 4 (April 6, 2020): 44. http://dx.doi.org/10.3390/lubricants8040044.

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Tribochemistry, the study of chemical reactions in tribological interfaces, plays a critical role in determining friction and wear behavior. One method researchers have used to explore tribochemistry is “reactive” molecular dynamics simulation based on empirical models that capture the formation and breaking of chemical bonds. This review summarizes studies that have been performed using reactive molecular dynamics simulations of chemical reactions in sliding contacts. Topics include shear-driven reactions between and within solid surfaces, between solid surfaces and lubricating fluids, and within lubricating fluids. The review concludes with a perspective on the contributions of reactive molecular dynamics simulations to the current understanding of tribochemistry, as well as opportunities for this approach going forward.

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41

Jia, Zijian, and Can Liang. "Molecular Dynamics and Chain Length of Edible Oil Using Low-Field Nuclear Magnetic Resonance." Molecules 28, no. 1 (December 26, 2022): 197. http://dx.doi.org/10.3390/molecules28010197.

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Nuclear magnetic resonance (NMR) techniques are widely used to identify pure substances and probe protein dynamics. Edible oil is a complex mixture composed of hydrocarbons, which have a wide range of molecular size distribution. In this research, low-field NMR (LF-NMR) relaxation characteristic data from various sample oils were analyzed. We also suggest a new method for predicting the size of edible oil molecules using LF-NMR relaxation time. According to the relative molecular mass, the carbon chain length and the transverse relaxation time of different sample oils, combined with oil viscosity and other factors, the relationship between carbon chain length and transverse relaxation time rate was analyzed. Various oils and fats in the mixed fluid were displayed, reflecting the composition information of different oils. We further studied the correlation between the rotation correlation time and the molecular information of oil molecules. The molecular composition of the resulting fluid determines its properties, such as viscosity and phase behavior. The results show that low-field NMR can obtain information on the composition, macromolecular aggregation and molecular dynamics of complex fluids. The measurements of grease in the free-fluid state show that the relaxation time can reflect the intrinsic properties of the fluid. It is shown that the composition characteristics and states of complex fluids can be measured using low-field nuclear magnetic resonance.

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42

Galliéro, Guillaume, Christian Boned, and Antoine Baylaucq. "Molecular Dynamics Study of the Lennard−Jones Fluid Viscosity: Application to Real Fluids." Industrial & Engineering Chemistry Research 44, no. 17 (August 2005): 6963–72. http://dx.doi.org/10.1021/ie050154t.

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43

Magid, L. J., and P. Schurtenberger. "Characterizing Complex Fluids." MRS Bulletin 28, no. 12 (December 2003): 907–12. http://dx.doi.org/10.1557/mrs2003.253.

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AbstractAmong the experimental techniques used to characterize complex fluids, neutron scattering has played a unique and successful role, primarily for two reasons: (1) neutrons access the proper length and time scales, especially small-angle neutron scattering and reflectometry for structural and kinetic studies and neutron spin echo for dynamic investigations; and (2) for hydrogen-containing substances, the exchange of hydrogen by deuterium facilitates labeling on a molecular scale, an extremely important method for deciphering complex structures in multicomponent materials. In this short review, we give a number of examples for successful neutron studies of dense particle suspensions, including aggregation phenomena, in situ kinetic studies on shape transformations, shear-induced surfactant self-assembly phenomena near surfaces, and dynamics of complex fluids. Finally, we give an outlook on future developments.

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44

Flenner, Elijah, and Grzegorz Szamel. "Viscoelastic shear stress relaxation in two-dimensional glass-forming liquids." Proceedings of the National Academy of Sciences 116, no. 6 (January 22, 2019): 2015–20. http://dx.doi.org/10.1073/pnas.1815097116.

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Translational dynamics of 2D glass-forming fluids is strongly influenced by soft, long-wavelength fluctuations first recognized by D. Mermin and H. Wagner. As a result of these fluctuations, characteristic features of glassy dynamics, such as plateaus in the mean-squared displacement and the self-intermediate scattering function, are absent in two dimensions. In contrast, Mermin–Wagner fluctuations do not influence orientational relaxation, and well-developed plateaus are observed in orientational correlation functions. It has been suggested that, by monitoring translational motion of particles relative to that of their neighbors, one can recover characteristic features of glassy dynamics and thus disentangle the Mermin–Wagner fluctuations from the 2D glass transition. Here we use molecular dynamics simulations to study viscoelastic relaxation in two and three dimensions. We find different behavior of the dynamic modulus below the onset of slow dynamics (determined by the orientational or cage-relative correlation functions) in two and three dimensions. The dynamic modulus for 2D supercooled fluids is more stretched than for 3D supercooled fluids and does not exhibit a plateau, which implies the absence of glassy viscoelastic relaxation. At lower temperatures, the 2D dynamic modulus starts exhibiting an intermediate time plateau and decays similarly to the 2D dynamic modulus. The differences in the glassy behavior of 2D and 3D glass-forming fluids parallel differences in the ordering scenarios in two and three dimensions.

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45

Cui, Wenzheng, Minli Bai, Jizu Lv, and Xiaojie Li. "On the Microscopic Flow Characteristics of Nanofluids by Molecular Dynamics Simulation on Couette Flow." Open Fuels & Energy Science Journal 5, no. 1 (April 19, 2012): 21–27. http://dx.doi.org/10.2174/1876973x01205010021.

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Adding a small amount of nanoparticles to conventional fluids (nanofluids) has been proved to be an effective way for improving capability of heat transferring in base fluids. The change in micro structure of base fluids and micro motion of nanoparticles may be key factors for heat transfer enhancement of nanofluids. Therefore, it is essential to examine these mechanisms on microscopic level. The present work performed a Molecular Dynamics simulation on Couette flow of nanofluids and investigated the microscopic flow characteristics through visual observation and statistic analysis. It was found that the even-distributed liquid argon atoms near solid surfaces of nanoparticles could be seemed as a reform to base liquid and had contributed to heat transfer enhancement. In the process of Couette flow, nanoparticles moved quickly in the shear direction accompanying with motions of rotation and vibration in the other two directions. When the shearing velocity was increased, the motions of nanoparticles were strengthened significantly. The motions of nanoparticles could disturb the continuity of fluid and strengthen partial flowing around nanoparticles, and further enhanced heat transferring in nanofluids.

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46

Boek, E. S., A. Jusufi, H. L wen, and G. C. Maitland. "Molecular design of responsive fluids: molecular dynamics studies of viscoelastic surfactant solutions." Journal of Physics: Condensed Matter 14, no. 40 (September 26, 2002): 9413–30. http://dx.doi.org/10.1088/0953-8984/14/40/326.

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47

Winkler, Roland G., Rolf H. Schmid, and Peter Reineker. "Molecular dynamics simulation study of the dynamics of fluids at solid-liquid interfaces." Macromolecular Symposia 106, no. 1 (April 1996): 353–66. http://dx.doi.org/10.1002/masy.19961060133.

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48

Perez, Felipe, and Deepak Devegowda. "A Molecular Dynamics Study of Soaking During Enhanced Oil Recovery in Shale Organic Pores." SPE Journal 25, no. 02 (January 10, 2020): 832–41. http://dx.doi.org/10.2118/199879-pa.

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Summary In this work we use molecular dynamics simulations to investigate the interactions during soaking time between an organic solvent (pure ethane) initially in a microfracture and a mixture of hydrocarbons representative of a volatile oil, and other reservoir fluids such as carbon dioxide and water, originally saturating an organic pore network with a predominant pore size of 2.5 nm. We present evidence of the in-situ fractionation in liquid-rich shales and its implications in enhanced oil recovery (EOR) projects. We also discuss the behavior of the larger and heavier molecules in the fluid mixture while the solvent interacts with them. Notably, prior to solvent invasion of the pores and further mixing with the reservoir fluids, the heavier hydrocarbons in the mixture are initially adsorbed onto the pore surface and pore throats surface, partially clogging them. We show that the porous structure of kerogen and the presence of adsorbed molecules of asphaltenes and resins in the pore throats act as a molecular sieve and may be one of the reasons for the fractionation of the reservoir fluids. The differing ability of the solvent to desorb and mix with different hydrocarbon species is another reason for the fractionation occurring during soaking. Our simulations show that the production of reservoir fluids occurs due to a countercurrent diffusive flow from the organic pore network to the microfracture driven by the concentration gradient between the two regions.

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49

Li, Ting, and Erik Nies. "Coarse-Grained Molecular Dynamics Modeling of Strongly Associating Fluids: Thermodynamics, Liquid Structure, and Dynamics of Symmetric Binary Mixture Fluids." Journal of Physical Chemistry B 111, no. 28 (July 2007): 8131–44. http://dx.doi.org/10.1021/jp0722096.

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50

Delgado-Buscalioni, Rafael, Peter V. Coveney, Graham D. Riley, and Rupert W. Ford. "Hybrid molecular-continuum fluid models: implementation within a general coupling framework." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 363, no. 1833 (July 20, 2005): 1975–85. http://dx.doi.org/10.1098/rsta.2005.1623.

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Over the past three years we have been developing a new approach for the modelling and simulation of complex fluids. This approach is based on a multiscale hybrid scheme, in which two or more contiguous subdomains are dynamically coupled together. One subdomain is described by molecular dynamics while the other is described by continuum fluid dynamics; such coupled models are of considerable importance for the study of fluid dynamics problems in which only a restricted aspect requires a fully molecular representation. Our model is representative of the generic set of coupled models whose algorithmic structure presents interesting opportunities for deployment on a range of architectures including computational grids. Here we describe the implementation of our HybridMD code within a coupling framework that facilitates flexible deployment on such architectures.

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