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Relevant bibliographies by topics / Molecular Dynamics- Fluids

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Academic literature on the topic 'Molecular Dynamics- Fluids'

Author: Grafiati

Published: 6 September 2023

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Journal articles on the topic "Molecular Dynamics- Fluids"

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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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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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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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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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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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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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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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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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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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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Dissertations / Theses on the topic "Molecular Dynamics- Fluids"

1

Grinberg, Farida. "Ultraslow molecular dynamics of organized fluids." Universitätsbibliothek Leipzig, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-196884.

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Zhang, Junfang. "Computer simulation of nanorheology for inhomogenous fluids." Australasian Digital Thesis Program, 2005. http://adt.lib.swin.edu.au/public/adt-VSWT20050620.095154.

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Thesis (PhD) - Swinburne University of Technology, School of Information Technology, Centre for Molecular Simulation - 2005.
A thesis submitted in fulfilment of requirements for the degree of Doctor of Philosophy, Centre for Molecular Simulation, School of Information Technology, Swinburne University of Technology - 2005. Typescript. Bibliography: p. 164-170.

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Brookes, Sarah. "Fluids in Nanopores." Thesis, Griffith University, 2016. http://hdl.handle.net/10072/365467.

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Molecular modelling plays an important and complementary role to experimental studies. In this thesis we use molecular dynamic simulations and time correlation functions to examine the isomerization of n-butane and to perform a proof-of-concept demonstration, applying the dissipation theorem to calculating transport properties. Equilibrium molecular dynamics are used to determine the solvent shift and rate constants in the isomerization process of n-butane. Furthermore the effects of confining n-butane to a nanopore are examined and compared to in two different wall-models. The structure and dynamics of a fluid can be affected when confined to pores of nanometre widths. An understanding of the effects of confinement on the equilibrium composition of reacting mixtures, diffusion and adsorption rates, can lead to improvements in industrial processes such as in the food and pharmaceutical industry. A known effect of confinement is wetting of the walls due to interactions between the wall and the fluid. Examination of the local molecular fluid density across the pore has shown that the degree of wetting is a function of pore width, mean fluid density and wall surface density.
Thesis (PhD Doctorate)
Doctor of Philosophy (PhD)
School of Natural Sciences
Science, Environment, Engineering and Technology
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Siavosh-Haghighi, Ali. "Topics in molecular dynamics." free to MU campus, to others for purchase, 2004. http://wwwlib.umi.com/cr/mo/fullcit?p3164542.

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Vyalov, Ivan. "Molecular dynamics simulation of dissolution of cellulose in supercritical fluids and mixtures of cosolvents/supercritical fluids." Thesis, Lille 1, 2011. http://www.theses.fr/2011LIL10178/document.

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La cellulose est le polymère naturel le plus abondant. Cependant son utilisation est limitée par sa faible dissolution due à des liaisons hydrogènes intra et inter moléculaires. Jusqu’à aujourd’hui des solvants toxiques sont utilisés dans les procédés de dissolutions de la cellulose. Par conséquent de nouveaux solvants pour la dissolution de la cellulose ont été intensivement étudiés comme solutions de rechange de ces procédés polluants. Une des solutions est d’utiliser la technologie des fluides supercritiques utilisant le dioxyde de carbone. Malheureusement, la cellulose reste insoluble dans le CO2 dans les conditions supercritiques et il est donc important d'étudier un mélange binaire d’un co-solvant (organique ou liquide ionique) et le CO2 pour le développement d’un nouveau procédé. Cependant la connaissance du point fondamental des paramètres contrôlant le processus de dissolution dans ces fluides ralentit le développement de l’utilisation de cet outil propre et peu couteux en énergie. Nous avons donc utilisé la simulation de dynamique moléculaire pour caractériser le processus de dissolution de la cellulose dans ces fluides. Pour cela, nous nous sommes intéressés aux fluides supercritiques purs, puis aux mélanges des fluides supercritiques avec un co-solvant et enfin nous avons étudié le processus de dissolution de modèle de celluloses et de caractériser l’effet de la pression, la température, la composition du mélange ainsi que les propriétés structurales de ces modèles de cellulose sur le processus de dissolution
Cellulose is insoluble in neat supercritical CO2 and the main objective of this work was to investigate mixtures of scCO2 with polar cosolvents for the development of new processing technologies for the cellulose dissolution. The objective is achieved by studying the dissolution process of monomer of cellulose and its various polymorphs. The effect of the t/d parameters on the dissolution process was analyzed by molecular dynamics simulation. We begin with analyzing structure of pure supercritical fluids and mixtures of supercritical fluids/cosolvents using unconvential tools: Voronoi tesselations and nearest neighbours approach.Thermodynamics of the mixtures of scCO2/cosolvents is analysed in order to check the validity of the potential models used in our simulations for what the method of thermodynamic integration to calculate the energy, entropy and free energy of mixing was applied. To analyze the dissolution of cellulose we started from studying the solvation free energy of cellobiose(cellulose monomer) which was calculated from molecular dynamics simulations using free energy perturbation method. The influence of conformational degrees of freedom on solvation free energy of cellobiose was also considered.Finally, the direct dissolution of cellulose crystals models in well-known good cellulose solvent(1-ethyl-3-methylimidazolium chloride) and then considered supercritical solvents. It was found that various mixtures of CO2 with cosolvents do not dissolve cellulose but they can considerably affect its crystalline structure whereas ammonia fluid can dissolve cellulose and this process is significantly influenced by temperature, pressure and density

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Grinberg, Farida. "Ultraslow molecular dynamics of organized fluids: NMR experiments and Monte-Carlo simulations." Diffusion fundamentals 2 (2005) 119, S. 1-2, 2005. https://ul.qucosa.de/id/qucosa%3A14460.

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Muscatello, Jordan. "Heat transport in fluids and interfaces via non-equilibrium molecular dynamics simulations." Thesis, Imperial College London, 2013. http://hdl.handle.net/10044/1/11081.

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In this thesis non-equilibrium molecular dynamics is used to investigate effects relating to thermal transport in fluids and interfacial systems. Non-equilibrium molecular dynamics (NEMD) simulations of liquid water were undertaken using the Modified Central Force model (MCFM) of water. Non-equilibrium thermodynamics predicts dipolar alignment as a response to an applied temperature gradient. This effect was systematically investigated by applying thermal gradients of up to 4 K/ Å to a system of MCFM water. This yielded induced electric fields of up to ~ 109 Vm-1. The predictions of non-equilibrium thermodynamics were supported by the simulations. The mechanism of thermal transport was investigated. The effect of electrostatic interactions on the thermal transport properties was also investigated in this model comparing the Ewald summation and Wolf methods. It was found that whilst the change in equation of state using each method is small, the truncation of the electrostatic interactions leads to a lower heat flux density and values for the thermal conductivity that are ~ 5 - 10% lower. The relaxation of the system to a steady-state temperature gradient was also investigated and the timescales involved were found to agree with the results using the macroscopic heat equation. The hydrogen bonding contribution to the heat flux vector was investigated. This was found to contribute to around 30-40% of the total heat flux for MCFM water. The potential energy contribution was found to become negative towards lower temperatures. Also investigated was the thermal conductivity of glassy water with the aim of identifying a difference in the thermal conductivity from liquid to the glass state. The SPC/E model was employed for this purpose but no significant change was identified. NEMD simulations were employed to investigate the interfacial thermal resistance of liquid/vapour and solid/vapour interfaces in a Lennard-Jones system. For energy fluxes of ≈107 Wm-2 a significant interfacial thermal resistance was observed, particularly at low temperatures. To investigate the microscopic origin of the interfacial thermal resistance, the intrinsic sampling method was employed in the liquid/vapour interface. The temperature drop was found to occur in front of the interface in a region where adsorbed atoms at the surface correspond to a density peak in the vapour phase.

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Alekseeva, Uliana [Verfasser]. "Adaptive resolution simulations : combining multi-particle-collision dynamics and molecular dynamics simulations for fluids / Uliana Alekseeva." Aachen : Hochschulbibliothek der Rheinisch-Westfälischen Technischen Hochschule Aachen, 2014. http://d-nb.info/105230351X/34.

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Bos�ko, Jaroslaw Tomasz, and jbosko@unimelb edu au. "Molecular simulation of dendrimers under shear." Swinburne University of Technology. Centre for Molecular Simulation, 2005. http://adt.lib.swin.edu.au./public/adt-VSWT20050804.141034.

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In this work flow properties of dendrimers are studied with the aid of molecular simulations. For the first time the results of the nonequilibrium molecular dynamics simulations of the dendrimers in the melt are reported. Molecules are modelled at the coarse-grained level using the bead-spring model. The objective of this research is to analyse the influence of the molecular topology in the macroscopic flow behaviour of the melts. Systems of dendrimers of generations 1 to 4 undergoing planar shear are compared to the melts composed of linear chain polymers. The internal structure and shape of dendrimers is extensively analysed. The response of the molecules to the shearing in the form of stretching and alignment is studied. The correlation between the onset of shear thinning and the onset of deformation of molecules is observed. The changes in the fractal dimensionality of dendrimers due to shearing are also analysed. Dendrimers, due to their highly branched structure and compact globular conformations in the melt, are found to behave differently when sheared, compared to traditional linear polymers. Unlike linear polymers, they do not undergo transition form the Rouse to the reptation regimes. This effect is explained in terms of the suppressed entanglement between molecules. Moreover, dendrimers when compared to linear chain systems exhibit lower Newtonian viscosity, onset of the shear thinning at higher strain rates, and less pronounced shear thinning in the non-Newtonian regime. They can be used as rheology modifiers, as it is shown in the preliminary results obtained from the simulations of the dendrimers-linear polymer blends. In agreement with other theoretical and experimental studies, dendrimers in the melt are found to have compact space-filling structure with terminal groups distributed throughout the interior of the molecule. Suggestions for the further study of dendrimers via molecular simulations are made.

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Liu, Qianli Zewail Ahmed H. Zewail Ahmed H. "Femtosecond real-time dynamics of solvation : molecular reactions in clusters and supercritical fluids /." Diss., Pasadena, Calif. : California Institute of Technology, 1997. http://resolver.caltech.edu/CaltechETD:etd-04072008-091702.

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Books on the topic "Molecular Dynamics- Fluids"

1

Lee, Lloyd L. Molecular thermodynamics of nonideal fluids. Boston: Butterworths, 1988.

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Sadus, Richard J. Molecular simulation of fluids: Theory, algorithms, and object-orientation. Amsterdam: Elsevier, 1999.

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Arce, Pedro F. Fluid phase behavior of systems involving high molecular weight compounds and supercritical fluids. Hauppauge, N.Y: Nova Science Publishers, 2009.

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1941-, Lichtenthaler Ruediger N., and Azevedo, Edmundo Gomes de, 1949-, eds. Molecular thermodynamics of fluid-phase equilibria. 3rd ed. Upper Saddle River, N.J: Prentice Hall PTR, 1999.

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1941-, Lichtenthaler Ruediger N., and Azevedo, Edmundo Gomes de, 1949-, eds. Molecular thermodynamics of fluid-phase equilibria. 2nd ed. Englewood Cliffs, N.J: Prentice-Hall, 1986.

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Complex dynamics of glass-forming liquids: A mode-coupling theory. New York: Oxford University Press, 2008.

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Marc, Baus, Rull Luis F, Ryckaert Jean-Paul, North Atlantic Treaty Organization. Scientific Affairs Division., and NATO Advanced Study Institute on Observation, Prediction and Simulation of Phase Transitions in Complex Fluids (1994 : Varenna, Italy), eds. Observation, prediction and simulation of phase transitions in complex fluids. Dordrecht: Kluwer Academic Publishers, 1995.

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Collins, Michael W. Micro and Nano Flow Systems for Bioanalysis. New York, NY: Springer New York, 2013.

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Greenspan, Donald. Molecular cavity flow. Arlington: Dept. of Mathematics, University of Texas at Arlington, 1998.

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Antonchenko, V. I͡A. Fizika vody. Kiev: Nauk. dumka, 1986.

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Book chapters on the topic "Molecular Dynamics- Fluids"

1

Ladd, Anthony J. C. "Molecular Dynamics." In Computer Modelling of Fluids Polymers and Solids, 55–82. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2484-0_3.

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Clarke, Julian H. R. "Molecular Dynamics of Chain Molecules." In Computer Modelling of Fluids Polymers and Solids, 203–17. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2484-0_8.

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Frenkel, D. "Simulation of Sub-molecular and Supra-molecular Fluids." In Molecular Dynamics Simulations, 111–29. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84713-4_10.

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Posch, H. A., and W. G. Hoover. "Nonequilibrium Molecular Dynamics of Classical Fluids." In Molecular Liquids: New Perspectives in Physics and Chemistry, 527–47. Dordrecht: Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-011-2832-2_30.

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Sprik, M. "Molecular Dynamics Techniques for Complex Molecular Systems." In Observation, Prediction and Simulation of Phase Transitions in Complex Fluids, 421–61. Dordrecht: Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0065-6_10.

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Heinzinger, K. "Molecular Dynamics Simulations of Aqueous Systems." In Computer Modelling of Fluids Polymers and Solids, 357–94. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2484-0_14.

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Rapaport, D. C. "Hardware Issues in Molecular Dynamics Algorithm Design." In Computer Modelling of Fluids Polymers and Solids, 249–67. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2484-0_10.

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Mizan, Tahmid I., Phillip E. Savage, and Robert M. Ziff. "A Molecular Dynamics Investigation of Hydrogen Bonding in Supercritical Water." In Innovations in Supercritical Fluids, 47–64. Washington, DC: American Chemical Society, 1995. http://dx.doi.org/10.1021/bk-1995-0608.ch003.

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Schlamp, S., and B. C. Hathorn. "Molecular dynamics of shock waves in dense fluids." In Shock Waves, 43–50. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-85168-4_6.

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Brooks, Charles L. "Molecular Simulations of Protein Structure, Dynamics and Thermodynamics." In Computer Modelling of Fluids Polymers and Solids, 289–334. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2484-0_12.

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Conference papers on the topic "Molecular Dynamics- Fluids"

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Takagi, Shu, Gota Kikugawa, and Yoichiro Matsumoto. "Molecular Dynamics Simulation of Nanobubbles." In ASME/JSME 2003 4th Joint Fluids Summer Engineering Conference. ASMEDC, 2003. http://dx.doi.org/10.1115/fedsm2003-45675.

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Some results have been reported recently related to the bubble formation with Molecular Dynamics (MD) simulation method. Some of them conduct the MD simulations of the bubble nucleation including impurity molecules with L-J potential [1,2]. In the present study, we investigate the stability of the nanometer size bubble in water, using molecular dynamics (MD) simulation method. MD simulation of an aqueous surfactant system: water liquid and alcohols below the liquid saturation density is carried out to investigate the stability of “nanobubbles” and the structure of the gas-liquid interface. To analyze the effect of surfactant structure, volume, and polarization on the stability of bubble nuclei, we use water by SPC/E model as the solvent molecules and 1-propanol, 1-pentanol, 1-heptanol as the surfactant molecules. Fig.1 shows the numerical result of instantaneous behavior of nanobubbles under the presence of surfactant in water. The calculation system is the cubic cell which has a side length of 25.057[Å], and a three-dimensional periodic boundary condition is applied. To include the intramolecular motion, AMBER force field [3] is adopted as a potential function. The momentum equations are integrated by velocity-Verlet argorithm [4]. Further, the time integration is extended to the Multi Time Scale algorithm by r-RESPA method [5]. As the surfactant molecules, to evaluate the influence of the hydrophobic effect of surfactants on the stability of bubble nuclei, we adopt 1-propanol (C3H7OH), 1-pentanol (C5H11OH), and 1-heptanol (C7H15OH), and to investigate the influence of the polarization of hydrophilic groups (-OH), “pseudo” 1-pentanol of which charge is cancelled away is also calculated. As a result, it was found that from the MD simulation at the condition that the bubble nuclei could not exist stably in pure water, a stable bubble is formed in aqueous surfactant system and hydroxyl groups of surfactants tend to point to the liquid phase at the gas-liquid interface. It is also shown that the longer hydrophobic chains the surfactants have, the more stably the bubble nuclei can exist.

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Isaiev, Mykola, Michel Gradeck, and Konstantinos Termentzidis. "LEIDENFROST EFFECT, SIMULATION WITH MOLECULAR DYNAMICS." In Second Thermal and Fluids Engineering Conference. Connecticut: Begellhouse, 2017. http://dx.doi.org/10.1615/tfec2017.mnt.017667.

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Sakai, Kiminori, and Takashi Tokumasu. "Molecular Dynamics Study of Oxygen Permeation Through the Ionomer of PEFC Catalyst Layer." In ASME-JSME-KSME 2011 Joint Fluids Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/ajk2011-36020.

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Polymer electrolyte membrane fuel cell (PEFC) is focused worldwide as the energy conversion device of next generation. In the PEFC cathode catalyst layer, an ionomer with which the catalyst is covered is very important on the point of transferring protons to the catalytic surface on the cathode side. On the other hand, it is said that an ionomer interferes with oxygen permeation to the catalytic surface. The mechanism of oxygen permeation through an ionomer was not analyzed in detail because it is too small to research by experiment. Moreover molecular dynamics simulation of the catalyst layer and oxygen permeability has not yet studied. In this research, we constructed the system including nafion, water, oxonium ion, platinum layers by using molecular dynamics study, and studied about the effect of the water content of the ionomer on the structure of the ionomer and permeability of the oxygen molecule. As the results, a lot of oxygen molecules permeated through a dried ionomer and reached to the catalytic surface but there were few oxygen molecules that permeated through a hydrated ionomer and reached there. In addition, it is found that the shape of the ionomer in the case of water content rate γ = 3, 7, 11 changed.

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Washizu, H., S. Sanda, S. Hyodo, T. Ohmori, N. Nishino, and A. Suzuki. "A Molecular Dynamics Analysis of the Traction Fluids." In SAE World Congress & Exhibition. 400 Commonwealth Drive, Warrendale, PA, United States: SAE International, 2007. http://dx.doi.org/10.4271/2007-01-1016.

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Yip, Sidney. "Molecular Dynamics of Dense Fluids: Simulation-Theory Symbiosis." In Symposium in Honor of Dr Berni Alder's 90th Birthday. WORLD SCIENTIFIC, 2017. http://dx.doi.org/10.1142/9789813209428_0009.

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Li, Ji, Shan Gao, Wei Liu, and Zhichun Liu. "CAPILLARY EVAPOTRATION ON NANOPOROUS MEMBRANE: A MOLECULAR DYNAMICS STUDY." In 4th Thermal and Fluids Engineering Conference. Connecticut: Begellhouse, 2019. http://dx.doi.org/10.1615/tfec2019.hpp.028502.

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Darbandi, Masoud, Hossein Reza Abbasi, Moslem Sabouri, and Rasool Khaledi-Alidusti. "Simulation of Heat Transfer in Nanoscale Flow Using Molecular Dynamics." In ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels collocated with 3rd Joint US-European Fluids Engineering Summer Meeting. ASMEDC, 2010. http://dx.doi.org/10.1115/fedsm-icnmm2010-31065.

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We investigate heat transfer between parallel plates separated by liquid argon using two-dimensional molecular dynamics (MD) simulations incorporating with 6–12 Lennard-Jones potential between molecule pairs. In molecular dynamics simulation of nanoscale flows through nanochannels, it is customary to fix the wall molecules. However, this approach cannot suitably model the heat transfer between the fluid molecules and wall molecules. Alternatively, we use thermal walls constructed from the oscillating molecules, which are connected to their original positions using linear spring forces. This approach is much more effective than the one which uses a fixed lattice wall modeling to simulate the heat transfer between wall and fluid. We implement this idea in analyzing the heat transfer in a few cases, including the shear driven and poiseuille flow with specified heat flux boundary conditions. In this method, the work done by the viscous stress (in case of shear driven flow) and the force applied to the fluid molecules (in case of poiseuille flow) produce heat in the fluid, which is dissipated from the nanochannel walls. We present the velocity profiles and temperature distributions for the both chosen test cases. As a result of interaction between the fluid molecules and their adjacent wall molecules, we can clearly observe the velocity slip in the velocity profiles and the temperature jump in the cross-sectional temperature distributions.

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8

Doi, Kentaro, and Satoyuki Kawano. "Theoretical Development of Predicted Iteration Method for Considering Electron Dynamics in Quantum Molecular Dynamics." In ASME-JSME-KSME 2011 Joint Fluids Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/ajk2011-36033.

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Abstract:

In the present study, a theoretical principle of molecular dynamics methods is developed, in which electron transfers are taken into account effectively based on quantum mechanics. In chemical reaction systems, electrodynamics should be considered in the molecular dynamics simulation because electron transfers play an important role. In this study, an effective procedure is proposed to treat time evolutions of electronic wavefunctions. In the procedure, electronic wavefunctions can be transformed to other spaces such as Mulliken atomic charges or electrostatic potentials, and then their time evolutions are coupled with the motions of ionic cores. The present method is applied to some chemical reaction systems, and charge transfer effects can be treated successfully in molecular dynamics simulations. The importance of a coupling method of molecular dynamics and electrodynamics is described.

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9

Li, Zhong-zhen, L. Chen, Ya-Ling He, and Wen-Quan Tao. "Molecular Dynamics Simulation of Methane Adsorption in Shale Matrix." In First Thermal and Fluids Engineering Summer Conference. Connecticut: Begellhouse, 2016. http://dx.doi.org/10.1615/tfesc1.mnt.013032.

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10

Nwobi, Obika, Lyle Long, Michael Micci, Obika Nwobi, Lyle Long, and Michael Micci. "Molecular dynamics studies of transport properties of supercritical fluids." In 35th Aerospace Sciences Meeting and Exhibit. Reston, Virigina: American Institute of Aeronautics and Astronautics, 1997. http://dx.doi.org/10.2514/6.1997-598.

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Reports on the topic "Molecular Dynamics- Fluids"

1

Smolyanitsky, Alex, Andrei F. Kazakov, Thomas J. Bruno, and Marcia L. Huber. Mass diffusion of organic fluids : a molecular dynamics perspective. National Institute of Standards and Technology, May 2013. http://dx.doi.org/10.6028/nist.tn.1805.

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2

Morgen, Michael Mark. Femtosecond Raman induced polarization spectroscopy studies of coherent rotational dynamics in molecular fluids. Office of Scientific and Technical Information (OSTI), May 1997. http://dx.doi.org/10.2172/501549.

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3

Bowers, Geoffrey. Computational and Experimental Investigations of the Molecular Scale Structure and Dynamics of Gologically Important Fluids and Mineral-Fluid Interfaces. Office of Scientific and Technical Information (OSTI), April 2017. http://dx.doi.org/10.2172/1365679.

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4

R. James Kirkpatrick and Andrey G. Kalinichev. Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces. Office of Scientific and Technical Information (OSTI), November 2008. http://dx.doi.org/10.2172/943318.

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5

Wong, C. C., A. R. Lopez, M. J. Stevens, and S. J. Plimpton. Molecular dynamics simulations of microscale fluid transport. Office of Scientific and Technical Information (OSTI), February 1998. http://dx.doi.org/10.2172/574190.

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6

Paesani, Francesco, and Wei Xiong. Probing the Structure and Dynamics of Fluid Mixtures in Porous Materials Through Ultrafast Vibrational Spectro-Microscopy and Many-Body Molecular Dynamics. Office of Scientific and Technical Information (OSTI), December 2022. http://dx.doi.org/10.2172/1901582.

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7

Murad, S. Transport properties of dense fluid mixtures using nonequilibrium molecular dynamics. Final report, September 15, 1987--March 14, 1997. Office of Scientific and Technical Information (OSTI), May 1997. http://dx.doi.org/10.2172/491501.

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8

Murad, S. Transport properties of dense fluid mixtures using nonequilibrium molecular dynamics. [Viscosity and thermal conductivity of continuous, or polydisperse mixtures]. Office of Scientific and Technical Information (OSTI), September 1990. http://dx.doi.org/10.2172/6765028.

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