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Статті в журналах з теми "Lennard-jones mixtures"
Tan, Ziming, Frank Van Swol, and Keith E. Gubbins. "Lennard-Jones mixtures in cylindrical pores." Molecular Physics 62, no. 5 (December 10, 1987): 1213–24. http://dx.doi.org/10.1080/00268978700102921.
Повний текст джерелаSchultz, Andrew J., and David A. Kofke. "Virial coefficients of Lennard-Jones mixtures." Journal of Chemical Physics 130, no. 22 (June 14, 2009): 224104. http://dx.doi.org/10.1063/1.3148379.
Повний текст джерелаVlot, Margot J., Hjalmar E. A. Huitema, Arnoud de Vooys, and Jan P. van der Eerden. "Crystal structures of symmetric Lennard-Jones mixtures." Journal of Chemical Physics 107, no. 11 (September 15, 1997): 4345–49. http://dx.doi.org/10.1063/1.474775.
Повний текст джерелаVlot, Margot J., and Jan P. van der Eerden. "Symmetric Lennard-Jones mixtures in two dimensions." Journal of Chemical Physics 109, no. 14 (October 8, 1998): 6043–50. http://dx.doi.org/10.1063/1.477229.
Повний текст джерелаCanongia Lopes, José N. "Microphase separation in mixtures of Lennard-Jones particles." Physical Chemistry Chemical Physics 4, no. 6 (February 12, 2002): 949–54. http://dx.doi.org/10.1039/b108845a.
Повний текст джерелаTang, Yiping, and Benjamin C. Y. Lu. "Analytical equation of state for Lennard–Jones mixtures." Fluid Phase Equilibria 146, no. 1-2 (May 1998): 73–92. http://dx.doi.org/10.1016/s0378-3812(98)00210-6.
Повний текст джерелаFernández, Julián R., and Peter Harrowell. "Ordered binary crystal phases of Lennard-Jones mixtures." Journal of Chemical Physics 120, no. 19 (May 15, 2004): 9222–32. http://dx.doi.org/10.1063/1.1689642.
Повний текст джерелаValdes, L. C., F. Affouard, M. Descamps, and J. Habasaki. "Mixing effects in glass-forming Lennard-Jones mixtures." Journal of Chemical Physics 130, no. 15 (April 21, 2009): 154505. http://dx.doi.org/10.1063/1.3106759.
Повний текст джерелаKofke, David A., and Eduardo D. Glandt. "Monte carlo simulation of continuous Lennard-Jones mixtures." Fluid Phase Equilibria 29 (October 1986): 327–35. http://dx.doi.org/10.1016/0378-3812(86)85032-4.
Повний текст джерелаMiyano, Yoshimon. "Equation of state for Lennard-Jones fluid mixtures." Fluid Phase Equilibria 66, no. 1-2 (September 1991): 125–41. http://dx.doi.org/10.1016/0378-3812(91)85051-u.
Повний текст джерелаДисертації з теми "Lennard-jones mixtures"
Holtz, Barbara. "Investigations of Lennard-Jones fluids and their binary mixtures by simulation and theory." Thesis, University of Kent, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.309778.
Повний текст джерелаChen, Qu, Joshua D. Moore, Ying-Chun Liu, Thomas R. Roussel, Qi Wang, and Keith E. Gubbins. "Bimodal diffusion of binary Lennard Jones mixtures in atomically detailed single-walled carbon nanotubes." Universitätsbibliothek Leipzig, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-189445.
Повний текст джерелаChen, Qu, Joshua D. Moore, Ying-Chun Liu, Thomas R. Roussel, Qi Wang, and Keith E. Gubbins. "Bimodal diffusion of binary Lennard Jones mixtures in atomically detailed single-walled carbon nanotubes." Diffsuion fundamentals 11 (2009) 22, S. 1, 2009. https://ul.qucosa.de/id/qucosa%3A13961.
Повний текст джерелаCoslovich, Daniele. "Connections between structure,dynamics and energy landscape in simple models of glass-forming liquids." Doctoral thesis, Università degli studi di Trieste, 2008. http://hdl.handle.net/10077/2563.
Повний текст джерелаThe microscopic origin of the glass-transition represents a long-standing open problem in condensed matter physics. Recent theoretical advances and the increasing amount of experimental and simulation data demonstrate the activity of this field of research. In this thesis we address, through molecular dynamics simulations of model glass-forming liquids, a key and yet unsolved issue concerning the description of the glass-transition: the connection between the unusual dynamical properties of glass-formers, their structural properties, and the features of the intermolecular interactions. Toward this end, we consider a broad range of models based on pair interactions. Such models are able to describe both fragile and strong glass-formers and to reproduce different types of local order, including icosahedral and prismatic structures (typical of metallic glasses) as well as tetrahedral ones (typical of network glasses). For these models we provide a systematic characterization of the structure, dynamics, and potential energy surface. The first part of the thesis briefly introduces the theoretical framework concerning the connection between structure and dynamics in fragile and strong glass-formers, as well as the main experimental and simulation results. The state of the art of the description in terms of the potential energy surface is critically reviewed on the basis of recent simulation results. The simulation methods and the optimization algorithms employed in the thesis are then presented, focusing on the stage of object-oriented analysis of the problem of molecular simulations of classical interacting systems. Such analysis constitutes an original aspect of the thesis and provided a unified and effective framework for the development of simulation software. The second part focuses on the main results obtained. The variations of dynamical properties in different systems, with particular reference to the Angell's fragility and to dynamic heterogeneities, are traced back first to the features of the locally preferred structures, then to the properties of the potential energy surface. In particular, we show that the variation of fragility in the models considered can be rationalized in terms of the formation of stable domains formed by locally preferred structures. The analysis of the properties of stationary points (local minima and saddle points) in the potential energy surface allows us to establish a direct connection between fragility, structurally stable domains and energy barriers. On the other hand, the spatial localization features of the unstable modes display qualitative variations in the models considered. The study of the correlation between the spatial localization of the unstable modes and the propensity of motion reveals that the dynamical influence of such modes is typical of the late beta-relaxation - time scale within which the effect of dynamic heterogeneity is maximum. It appears to be easier to identify such connection in fragile, rather than strong, systems. This provides indications on the possible qualitative differences concerning the metabasin structure of the potential energy surface in fragile and strong glass-formers.
XX Ciclo
1980
Quant, Carlos Arturo. "Colloidal chemical potential in attractive nanoparticle-polymer mixtures: simulation and membrane osmometry." Thesis, Georgia Institute of Technology, 2004. http://hdl.handle.net/1853/7616.
Повний текст джерелаHannaoui, Rachid. "Simulation par Dynamique Moléculaire des Propriétés de Transport (Masse et Chaleur) de Fluides Confinés." Thesis, Pau, 2012. http://www.theses.fr/2012PAUU3010/document.
Повний текст джерелаThe aim of this work was to study how a fluid confined in a low permeability porous medium (micro- and meso-porous) behaves concerning its properties of mass diffusion, thermal conductivity and thermal diffusion. For this purpose, non-equilibrium molecular dynamics simulations have been performed on simple binary mixtures placed in various thermodynamic conditions, confined in a porous medium of lamellar geometry of different types (structure-less or atomistic, more or less adsorbent) in __//_ and grand canonical ensembles. The results show that the effects of porous medium on transport properties are more pronounced when the pore size is small, the adsorption is strong and the temperature is low. The results allowed to evaluate these effects quantitatively. In addition, it has been found that the wall roughness has a major impact on the mass diffusion coefficient and a non negligible one on the thermal diffusion coefficient
Pérez, Pellitero Javier. "Improvement of monte carlo algorithms and intermolecular potencials for the modelling of alkanois, ether thiophenes and aromatics." Doctoral thesis, Universitat Rovira i Virgili, 2007. http://hdl.handle.net/10803/8550.
Повний текст джерелаEn la segunda parte de esta tesis se han desarrollado potenciales del tipo AUA4 para diferentes familias de compuesto que resultan de interés industrial como son los tiofenos, alcanoles y éteres. En el caso de los tiofenos este interés es debido a las cada vez más exigentes restricciones medioambientales que obligan a eliminar los compuestos con presencia de azufre. De aquí la creciente de necesidad de propiedades termodinámicas para esta familia de compuestos para la cual solo existe una cantidad de datos termodinámicos experimentales limitada. Con el fin de hacer posible la obtención de dichos datos a través de la simulación molecular hemos extendido el potencial intermolecular AUA4 a esta familia de compuestos. En segundo lugar, el uso de los compuestos oxigenados en el campo de los biocombustibles ha despertado un importante interés en la industria petroquímica por estos compuestos. En particular, los alcoholes más utilizados en la elaboración de los biocombustibles son el metanol y el etanol. Como en el caso de los tiofenos, hemos extendido el potencial AUA4 a esta familia de compuestos mediante la parametrización del grupo hidroxil y la inclusión de un grupo de cargas electrostáticas optimizadas de manera que reproduzcan de la mejor manera posible el potencial electrostático creado por una molecula de referencia en el vacío. Finalmente, y de manera análoga al caso de los alcanoles, el último capítulo de esta tesis la atención se centra en el desarrollo de un potencial AUA4 capaz de reproducir cuantitativamente las propiedades de coexistencia de la familia de los éteres, compuestos que son ampliamente utilizados como solventes.
Parallel with the increase of computer speed, in the last decade, molecular simulation techniques have emerged as important tools to predict physical properties of systems of industrial interest. These properties are essential in the chemical and petrochemical industries in order to perform process design, optimization, simulation and process control. The actual moderate cost of powerful computers converts molecular simulation into an excellent tool to provide predictions of such properties. In particular, the predictive capability of molecular simulation techniques becomes very important when dealing with extreme conditions of temperature and pressure as well as when toxic compounds are involved in the systems to be studied due to the fact that experimentation at such extreme conditions is difficult and expensive.
Consequently, alternative processes must be considered in order to obtain the required properties. Chemical and petrochemical industries have made intensive use of thermophysical models including equations of state, activity coefficients models and corresponding state theories. These predictions present the advantage of providing good approximations with minimal computational needs. However, these models are often inadequate when only a limited amount of information is available to determine the necesary parameters, or when trying to reproduce complex fluid properties such as that of molecules which exhibit hydrogen bonding, polymers, etc. In addition, there is no way for dynamical properties to be estimated in a consistent manner.
In this thesis, the HR and FSS techniques are combined with the main goal of extending the application of these methodologies to the calculation of the vaporliquid equilibrium and critical point of real mixtures. Before applying the methodologies to the real mixtures of industrial interest, the LennardJones fluid has been taken as a reference model and as a preliminary step. In this case, the predictions are affected only by the omnipresent statistical errors, but not by the accuracy of the model chosen to reproduce the behavior of the real molecules or the interatomic potential used to calculate the configurational energy of the system.
The simulations have been performed in the grand canonical ensemble (GCMC)using the GIBBS code. Liquidvapor coexistences curves have been obtained from HR techniques for pure fluids and binary mixtures, while critical parameters were obtained from FSS in order to close the phase envelope of the phase diagrams. In order to extend the calculations to multicomponent systems modifications to the conventional HR techniques have been introduced in order to avoid the construction of histograms and the consequent need for large memory resources. In addition an alternative methodology known as the fourth order cumulant calculation, also known as the Binder parameter, has been implemented to make the location of the critical point more straightforward. In particular, we propose the use of the fourth order cumulant calculation considering two different possibilities: either the intersection of the Binder parameter for two different system sizes or the intersection of the Binder parameter with the known value for the system universality class combined with a FSS study. The development of transferable potential models able to describe the inter and intramolecular energies of the molecules involved in the simulations constitutes an important field in the improvement of Monte Carlo techniques. In the last decade, potential models, also referred to as force fields, have been developed for a wide range of compounds. One of the most common approaches for modeling hydrocarbons and other flexible molecules is the use of the unitedatoms model, where each chemical group is represented by one LennardJones center. This scheme results in a significant reduction of the computational time as compared to allatoms models since the number of pair interactions goes as the square of the number of sites. Improvements on the standard unitedatoms model, where typically a 612 LennardJones center of force is placed on top of the most significant atom, have been proposed. For instance, the AUA model consists of a displacement of the LennardJones centers of force towards the hydrogen atoms, converting the distance of displacement into a third adjustable parameter. In this thesis we have developed AUA 4 intermolecular potentials for three different families of compounds. The family of ethers is of great importance due to their applications as solvents. The other two families, thiophenes and alkanols, play an important roles in the oil and gas industry. Thiophene due to current and future environmental restrictions and alkanols due ever higher importance and presence of biofuels in this industry.
Biswas, Rajib. "Dynamics of Water under Confinement and Studies of Structural Transformation in Complex Systems." Thesis, 2013. http://etd.iisc.ernet.in/2005/3405.
Повний текст джерелаКниги з теми "Lennard-jones mixtures"
F, Ely James, and National Institute of Standards and Technology (U.S.), eds. Properties of Lennard-Jones mixtures at various temperatures and energy ratios with a size ratio of two. [Gaithersburg, MD]: U.S. Dept. of Commerce, National Institute of Standards and Technology, 1989.
Знайти повний текст джерелаF, Ely James, and National Institute of Standards and Technology (U.S.), eds. Properties of Lennard-Jones mixtures at various temperatures and energy ratios with a size ratio of two. [Gaithersburg, MD]: U.S. Dept. of Commerce, National Institute of Standards and Technology, 1989.
Знайти повний текст джерелаF, Ely James, and National Institute of Standards and Technology (U.S.), eds. Properties of Lennard-Jones mixtures at various temperatures and energy ratios with a size ratio of two. [Gaithersburg, MD]: U.S. Dept. of Commerce, National Institute of Standards and Technology, 1989.
Знайти повний текст джерелаF, Ely James, and National Institute of Standards and Technology (U.S.), eds. Properties of Lennard-Jones mixtures at various temperatures and energy ratios with a size ratio of two. [Gaithersburg, MD]: U.S. Dept. of Commerce, National Institute of Standards and Technology, 1989.
Знайти повний текст джерелаF, Ely James, and National Institute of Standards and Technology (U.S.), eds. Properties of Lennard-Jones mixtures at various temperatures and energy ratios with a size ratio of two. [Gaithersburg, MD]: U.S. Dept. of Commerce, National Institute of Standards and Technology, 1989.
Знайти повний текст джерелаТези доповідей конференцій з теми "Lennard-jones mixtures"
Narumi, Takayuki, Michio Tokuyama, Michio Tokuyama, Irwin Oppenheim, and Hideya Nishiyama. "Relationship between the Diffusive Coefficient and the Specific Heat for Lennard-Jones Binary Mixture." In COMPLEX SYSTEMS: 5th International Workshop on Complex Systems. AIP, 2008. http://dx.doi.org/10.1063/1.2897791.
Повний текст джерелаЗвіти організацій з теми "Lennard-jones mixtures"
Huber, Marcia L. Properties of Lennard-Jones mixtures at various temperatures and energy ratios with a size ratio of two. Gaithersburg, MD: National Bureau of Standards, 1989. http://dx.doi.org/10.6028/nist.tn.1331.
Повний текст джерела