The Experts below are selected from a list of 260292 Experts worldwide ranked by ideXlab platform
Remy Drouilhet - One of the best experts on this subject based on the ideXlab platform.
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Asymptotic properties of the maximum pseudolikelihood estimator for stationary Gibbs point processes including the LennardJones model
2020Co-Authors: Jean-françois Coeurjolly, Remy DrouilhetAbstract:Abstract: This paper presents asymptotic properties of the maximum pseudo-likelihood estimator of a vector parameterizing a stationary Gibbs point process. Sufficient conditions, expressed in terms of the local energy function defining a Gibbs point process, to establish strong consistency and asymptotic normality results of this estimator depending on a single realization, are presented. These results are general enough to no longer require the local stability and the linearity in terms of the parameters of the local energy function. We consider characteristic examples of such models, the Lennard-Jones and the finite range Lennard-Jones models. We show that the different assumptions ensuring the consistency are satisfied for both models whereas the assumptions ensuring the asymptotic normality are fulfilled only for the finite range Lennard-Jones model
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asymptotic properties of the maximum pseudo likelihood estimator for stationary gibbs point processes including the lennard jones model
Electronic Journal of Statistics, 2010Co-Authors: Jean-françois Coeurjolly, Remy DrouilhetAbstract:This paper presents asymptotic properties of the maximum pseudo-likelihood estimator of a vector $\Vect{\theta}$ parameterizing a stationary Gibbs point process. Sufficient conditions, expressed in terms of the local energy function defining a Gibbs point process, to establish strong consistency and asymptotic normality results of this estimator depending on a single realization, are presented.These results are general enough to no longer require the local stability and the linearity in terms of the parameters of the local energy function. We consider characteristic examples of such models, the Lennard-Jones and the finite range Lennard-Jones models. We show that the different assumptions ensuring the consistency are satisfied for both models whereas the assumptions ensuring the asymptotic normality are fulfilled only for the finite range Lennard-Jones model.
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maximum pseudo likelihood estimator for general marked gibbs point processes and applications to the lennard jones model
2009Co-Authors: Jean-françois Coeurjolly, Remy DrouilhetAbstract:This paper is devoted to the maximum pseudo-likelihood estimator of a vector $\Vect{\theta}$ parametrizing a stationary marked Gibbs point process which is not necessarily a locally stable exponential family model. Sufficient conditions, expressed in terms of the local energy function, to establish strong consistency and asymptotic normality results of this estimator depending on a single realization are presented. These results constitute an extension of the ones obtained in \cite{Billiot08} where the local energy function was assumed to be parametrically linear and stable. By applying these tools, we finally obtain the main results: consistency for both the Lennard-Jones model and the finite range Lennard-Jones model and asymptotic normality for the finite range Lennard-Jones model.
V L Kulinskii - One of the best experts on this subject based on the ideXlab platform.
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the critical compressibility factor value associative fluids and liquid alkali metals
Journal of Chemical Physics, 2014Co-Authors: V L KulinskiiAbstract:We show how to obtain the critical compressibility factor Zc for simple and associative Lennard-Jones fluids using the critical characteristics of the Ising model on different lattices. The results show that low values of critical compressibility factor are correlated with the associative properties of fluids in critical region and can be obtained on the basis of the results for the Ising model on lattices with more than one atom per cell. An explanation for the results on the critical point line of the Lennard-Jones fluids and liquid metals is proposed within the global isomorphism approach.
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the critical compressibility factor value associative fluids and liquid alkali metals
arXiv: Statistical Mechanics, 2014Co-Authors: V L KulinskiiAbstract:We show how to obtain the critical compressibility factor $Z_c$ for simple and associative Lennard-Jones fluids using the critical characteristics of the Ising model on different lattices. The explanation for the results on the critical point line of the Lennard-Jones fluids and liquid metals is proposed within the global isomorphism approach.
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the critical compressibility factor of fluids from the global isomorphism approach
arXiv: Soft Condensed Matter, 2013Co-Authors: V L KulinskiiAbstract:The relation between the critical compressibility factors $Z_{c}$ of the Lennard-Jones fluid and the Lattice Gas (Ising model) is derived within the global isomorphism approach. On this basis we obtain the alternative form for the value of the critical compressibility factor which is different from widely used phenomenological Timmermans relation. The estimates for the critical pressure $P_c$ and $Z_c$ of the Lennard-Jones fluid are obtained in case of two and three dimensions. The extension of the formalism is proposed to include the Pitzer's acentric factor into consideration.
Jean-françois Coeurjolly - One of the best experts on this subject based on the ideXlab platform.
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Asymptotic properties of the maximum pseudolikelihood estimator for stationary Gibbs point processes including the LennardJones model
2020Co-Authors: Jean-françois Coeurjolly, Remy DrouilhetAbstract:Abstract: This paper presents asymptotic properties of the maximum pseudo-likelihood estimator of a vector parameterizing a stationary Gibbs point process. Sufficient conditions, expressed in terms of the local energy function defining a Gibbs point process, to establish strong consistency and asymptotic normality results of this estimator depending on a single realization, are presented. These results are general enough to no longer require the local stability and the linearity in terms of the parameters of the local energy function. We consider characteristic examples of such models, the Lennard-Jones and the finite range Lennard-Jones models. We show that the different assumptions ensuring the consistency are satisfied for both models whereas the assumptions ensuring the asymptotic normality are fulfilled only for the finite range Lennard-Jones model
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asymptotic properties of the maximum pseudo likelihood estimator for stationary gibbs point processes including the lennard jones model
Electronic Journal of Statistics, 2010Co-Authors: Jean-françois Coeurjolly, Remy DrouilhetAbstract:This paper presents asymptotic properties of the maximum pseudo-likelihood estimator of a vector $\Vect{\theta}$ parameterizing a stationary Gibbs point process. Sufficient conditions, expressed in terms of the local energy function defining a Gibbs point process, to establish strong consistency and asymptotic normality results of this estimator depending on a single realization, are presented.These results are general enough to no longer require the local stability and the linearity in terms of the parameters of the local energy function. We consider characteristic examples of such models, the Lennard-Jones and the finite range Lennard-Jones models. We show that the different assumptions ensuring the consistency are satisfied for both models whereas the assumptions ensuring the asymptotic normality are fulfilled only for the finite range Lennard-Jones model.
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maximum pseudo likelihood estimator for general marked gibbs point processes and applications to the lennard jones model
2009Co-Authors: Jean-françois Coeurjolly, Remy DrouilhetAbstract:This paper is devoted to the maximum pseudo-likelihood estimator of a vector $\Vect{\theta}$ parametrizing a stationary marked Gibbs point process which is not necessarily a locally stable exponential family model. Sufficient conditions, expressed in terms of the local energy function, to establish strong consistency and asymptotic normality results of this estimator depending on a single realization are presented. These results constitute an extension of the ones obtained in \cite{Billiot08} where the local energy function was assumed to be parametrically linear and stable. By applying these tools, we finally obtain the main results: consistency for both the Lennard-Jones model and the finite range Lennard-Jones model and asymptotic normality for the finite range Lennard-Jones model.
Erik Lindahl - One of the best experts on this subject based on the ideXlab platform.
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lennard jones lattice summation in bilayer simulations has critical effects on surface tension and lipid properties
Journal of Chemical Theory and Computation, 2013Co-Authors: Christian L Wennberg, Teemu Murtola, Berk Hess, Erik LindahlAbstract:The accuracy of electrostatic interactions in molecular dynamics advanced tremendously with the introduction of particle-mesh Ewald (PME) summation almost 20 years ago. Lattice summation electrostatics is now the de facto standard for most types of biomolecular simulations, and in particular, for lipid bilayers, it has been a critical improvement due to the large charges typically present in zwitterionic lipid headgroups. In contrast, Lennard-Jones interactions have continued to be handled with increasingly longer cutoffs, partly because few alternatives have been available despite significant difficulties in tuning cutoffs and parameters to reproduce lipid properties. Here, we present a new Lennard-Jones PME implementation applied to lipid bilayers. We confirm that long-range contributions are well approximated by dispersion corrections in simple systems such as pentadecane (which makes parameters transferable), but for inhomogeneous and anisotropic systems such as lipid bilayers there are large effects on surface tension, resulting in up to 5.5% deviations in area per lipid and order parameters-far larger than many differences for which reparameterization has been attempted. We further propose an approximation for combination rules in reciprocal space that significantly reduces the computational cost of Lennard-Jones PME and makes accurate treatment of all nonbonded interactions competitive with simulations employing long cutoffs. These results could potentially have broad impact on important applications such as membrane proteins and free energy calculations.
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lattice summation of lennard jones interactions in bilayer simulations has critical effects on surface tension
Biophysical Journal, 2012Co-Authors: Christian L Wennberg, Teemu Murtola, Erik LindahlAbstract:Lattice Summation of Lennard-Jones Interactions in Bilayer Simulations has Critical Effects on Surface Tension
Carlos Vega - One of the best experts on this subject based on the ideXlab platform.
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interfacial free energy of a liquid solid interface its change with curvature
Journal of Chemical Physics, 2019Co-Authors: Montero P De Hijes, Jorge R Espinosa, Eduardo Sanz, Carlos VegaAbstract:We analyze the changes in the interfacial free energy between a spherical solid cluster and a fluid due to the change of the radius of the solid. Interfacial free energies from nucleation studies using the seeding technique for four different systems, being hard spheres, Lennard-Jones, and two models of water (mW and TIP4P/ICE), were plotted as a function of the inverse of the radius of the solid cluster. In all cases, the interfacial free energy was a linear function of the inverse of the radius of the solid cluster and this is consistent with Tolman’s equation. This linear behavior is shown not only in isotherms but also along isobars. The effect of curvature on the interfacial free energy is more pronounced in water, followed by hard spheres, and smaller for Lennard-Jones particles. We show that it is possible to estimate nucleation rates of Lennard-Jones particles at different pressures by using information from simple NpT simulations and taking into account the variation of the interfacial free energy with the radius of the solid cluster. Neglecting the effects of the radius on the interfacial free energy (capillarity approximation) leads to incorrect values of the nucleation rate. For the Lennard-Jones system, the homogeneous nucleation curve is not parallel to the melting curve as was found for water in previous work. This is due to the increase in the interfacial free energy along the coexistence curve as the pressure increases. This work presents a simple and relatively straightforward way to approximately estimate nucleation rates.We analyze the changes in the interfacial free energy between a spherical solid cluster and a fluid due to the change of the radius of the solid. Interfacial free energies from nucleation studies using the seeding technique for four different systems, being hard spheres, Lennard-Jones, and two models of water (mW and TIP4P/ICE), were plotted as a function of the inverse of the radius of the solid cluster. In all cases, the interfacial free energy was a linear function of the inverse of the radius of the solid cluster and this is consistent with Tolman’s equation. This linear behavior is shown not only in isotherms but also along isobars. The effect of curvature on the interfacial free energy is more pronounced in water, followed by hard spheres, and smaller for Lennard-Jones particles. We show that it is possible to estimate nucleation rates of Lennard-Jones particles at different pressures by using information from simple NpT simulations and taking into account the variation of the interfacial free energ...
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extending wertheim s perturbation theory to the solid phase of lennard jones chains determination of the global phase diagram
Journal of Chemical Physics, 2002Co-Authors: Carlos Vega, Felipe J Blas, Amparo GalindoAbstract:Wertheim’s first order thermodynamic perturbation theory (TPT1) [M. S. Wertheim, J. Chem. Phys. 87, 7323 (1987)] is extended to model the solid phase of chains whose monomers interact via a Lennard-Jones potential. Such an extension requires the free energy and contact values of the radial distribution function for the Lennard-Jones reference system in the solid phase. Computer simulations have been performed to determine the structural properties of the monomer Lennard-Jones system in the solid phase for a broad range of temperatures and densities. Computer simulations of dimer Lennard-Jones molecules in the solid phase have also been carried out. The theoretical results for the equation of state, the internal energy, and the sublimation curve of the dimer model in the solid phase are in excellent agreement with the simulation data. The extended theory is used to determine the global (solid–liquid–vapor) phase diagram of the LJ dimer model; the theoretical estimate of the triple point temperature for the...
