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Achille Giacometti - One of the best experts on this subject based on the ideXlab platform.
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coil globule transition of a homopolymer chain in a Square Well Potential comparison between monte carlo canonical replica exchange and wang landau sampling
arXiv: Soft Condensed Matter, 2012Co-Authors: Artem Badasyan, Trinh Xuan Hoang, Rudolf Podgornik, Achille GiacomettiAbstract:We study the equilibrium properties of a flexible homopolymer where consecutive monomers are represented by impenetrable hard spheres that are tangent to each other, and non-consecutive monomers interact via a Square-Well Potential. To this aim, we use both replica exchange canonical simulations and micro-canonical Wang-Landau techniques for relatively short chains, and perform a close comparative analysis of the corresponding results. These investigations are then further exploited to reproduce, at a much shorter scale and, hence, computational effort, the phase diagram previously studied with much longer chains. This opens up the possibility of improving the model and introduce specificities typical, among other examples, of protein folding.
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fluid fluid and fluid solid transitions in the kern frenkel model from barker henderson thermodynamic perturbation theory
Journal of Chemical Physics, 2012Co-Authors: Christoph Gogelein, Flavio Romano, Francesco Sciortino, Achille GiacomettiAbstract:We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a Square-Well Potential if they are sufficiently close one another, and if patches on each particle are properly aligned. Both the gas-liquid and fluid-solid phase coexistences are computed and contrasted against corresponding Monte Carlo simulations results. We find that the perturbation theory describes rather accurately numerical simulations all the way from a fully covered Square-Well Potential down to the Janus limit (half coverage). In the region where numerical data are not available (from Janus to hard-spheres), the method provides estimates of the location of the critical lines that could serve as a guideline for further efficient numerical work at these low coverages. A comparison with other techniques, such as integral equation theory, highlights the important aspect of this methodology in the present context.
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fluid fluid and fluid solid transitions in the kern frenkel model from barker henderson thermodynamic perturbation theory
Journal of Chemical Physics, 2012Co-Authors: Christoph Gogelein, Flavio Romano, Francesco Sciortino, Achille GiacomettiAbstract:We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a Square-Well Potential if they are sufficiently close one another, and if patches on each particle are properly aligned. Both the gas-liquid and fluid-solid phase coexistences are computed and contrasted against corresponding Monte Carlo simulations results. We find that the perturbation theory describes rather accurately numerical simulations all the way from a fully covered Square-Well Potential down to the Janus limit (half coverage). In the region where numerical data are not available (from Janus to hard-spheres), the method provides estimates of the location of the critical lines that could serve as a guideline for further efficient numerical work at these low coverages. A comparison with other techniques, such as integral equation theory, highlights the important asp...
Christoph Gogelein - One of the best experts on this subject based on the ideXlab platform.
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fluid fluid and fluid solid transitions in the kern frenkel model from barker henderson thermodynamic perturbation theory
Journal of Chemical Physics, 2012Co-Authors: Christoph Gogelein, Flavio Romano, Francesco Sciortino, Achille GiacomettiAbstract:We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a Square-Well Potential if they are sufficiently close one another, and if patches on each particle are properly aligned. Both the gas-liquid and fluid-solid phase coexistences are computed and contrasted against corresponding Monte Carlo simulations results. We find that the perturbation theory describes rather accurately numerical simulations all the way from a fully covered Square-Well Potential down to the Janus limit (half coverage). In the region where numerical data are not available (from Janus to hard-spheres), the method provides estimates of the location of the critical lines that could serve as a guideline for further efficient numerical work at these low coverages. A comparison with other techniques, such as integral equation theory, highlights the important aspect of this methodology in the present context.
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fluid fluid and fluid solid transitions in the kern frenkel model from barker henderson thermodynamic perturbation theory
Journal of Chemical Physics, 2012Co-Authors: Christoph Gogelein, Flavio Romano, Francesco Sciortino, Achille GiacomettiAbstract:We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a Square-Well Potential if they are sufficiently close one another, and if patches on each particle are properly aligned. Both the gas-liquid and fluid-solid phase coexistences are computed and contrasted against corresponding Monte Carlo simulations results. We find that the perturbation theory describes rather accurately numerical simulations all the way from a fully covered Square-Well Potential down to the Janus limit (half coverage). In the region where numerical data are not available (from Janus to hard-spheres), the method provides estimates of the location of the critical lines that could serve as a guideline for further efficient numerical work at these low coverages. A comparison with other techniques, such as integral equation theory, highlights the important asp...
Flavio Romano - One of the best experts on this subject based on the ideXlab platform.
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fluid fluid and fluid solid transitions in the kern frenkel model from barker henderson thermodynamic perturbation theory
Journal of Chemical Physics, 2012Co-Authors: Christoph Gogelein, Flavio Romano, Francesco Sciortino, Achille GiacomettiAbstract:We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a Square-Well Potential if they are sufficiently close one another, and if patches on each particle are properly aligned. Both the gas-liquid and fluid-solid phase coexistences are computed and contrasted against corresponding Monte Carlo simulations results. We find that the perturbation theory describes rather accurately numerical simulations all the way from a fully covered Square-Well Potential down to the Janus limit (half coverage). In the region where numerical data are not available (from Janus to hard-spheres), the method provides estimates of the location of the critical lines that could serve as a guideline for further efficient numerical work at these low coverages. A comparison with other techniques, such as integral equation theory, highlights the important aspect of this methodology in the present context.
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fluid fluid and fluid solid transitions in the kern frenkel model from barker henderson thermodynamic perturbation theory
Journal of Chemical Physics, 2012Co-Authors: Christoph Gogelein, Flavio Romano, Francesco Sciortino, Achille GiacomettiAbstract:We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a Square-Well Potential if they are sufficiently close one another, and if patches on each particle are properly aligned. Both the gas-liquid and fluid-solid phase coexistences are computed and contrasted against corresponding Monte Carlo simulations results. We find that the perturbation theory describes rather accurately numerical simulations all the way from a fully covered Square-Well Potential down to the Janus limit (half coverage). In the region where numerical data are not available (from Janus to hard-spheres), the method provides estimates of the location of the critical lines that could serve as a guideline for further efficient numerical work at these low coverages. A comparison with other techniques, such as integral equation theory, highlights the important asp...
Francesco Sciortino - One of the best experts on this subject based on the ideXlab platform.
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fluid fluid and fluid solid transitions in the kern frenkel model from barker henderson thermodynamic perturbation theory
Journal of Chemical Physics, 2012Co-Authors: Christoph Gogelein, Flavio Romano, Francesco Sciortino, Achille GiacomettiAbstract:We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a Square-Well Potential if they are sufficiently close one another, and if patches on each particle are properly aligned. Both the gas-liquid and fluid-solid phase coexistences are computed and contrasted against corresponding Monte Carlo simulations results. We find that the perturbation theory describes rather accurately numerical simulations all the way from a fully covered Square-Well Potential down to the Janus limit (half coverage). In the region where numerical data are not available (from Janus to hard-spheres), the method provides estimates of the location of the critical lines that could serve as a guideline for further efficient numerical work at these low coverages. A comparison with other techniques, such as integral equation theory, highlights the important aspect of this methodology in the present context.
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fluid fluid and fluid solid transitions in the kern frenkel model from barker henderson thermodynamic perturbation theory
Journal of Chemical Physics, 2012Co-Authors: Christoph Gogelein, Flavio Romano, Francesco Sciortino, Achille GiacomettiAbstract:We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a Square-Well Potential if they are sufficiently close one another, and if patches on each particle are properly aligned. Both the gas-liquid and fluid-solid phase coexistences are computed and contrasted against corresponding Monte Carlo simulations results. We find that the perturbation theory describes rather accurately numerical simulations all the way from a fully covered Square-Well Potential down to the Janus limit (half coverage). In the region where numerical data are not available (from Janus to hard-spheres), the method provides estimates of the location of the critical lines that could serve as a guideline for further efficient numerical work at these low coverages. A comparison with other techniques, such as integral equation theory, highlights the important asp...
Byung Chan Eu - One of the best experts on this subject based on the ideXlab platform.
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a perturbation method for the ornstein zernike equation and the generic van der waals equation of state for a Square Well Potential model
Journal of Physical Chemistry B, 2007Co-Authors: Byung Chan EuAbstract:We calculate the generic van der Waals parameters A and B for a Square Well model by means of a perturbation theory. To calculate the pair distribution function or the cavity function necessary for the calculation of A and B, we have used the Percus−Yevick integral equation, which is put into an equivalent form by means of the Wiener−Hopf method. This latter method produces a pair of integral equations, which are solved by a perturbation method treating the Mayer function or the Well width or the functions in the Square Well region exterior to the hard core as the perturbation. In the end, the Mayer function times the Well width is identified as the perturbation parameter in the present method. In this sense, the present perturbation method is distinct from the existing thermodynamic perturbation theory, which expands the Helmholtz free energy in a perturbation series with the inverse temperature treated as an expansion parameter. The generic van der Waals parameters are explicitly calculated in analytic ...
