The Experts below are selected from a list of 327 Experts worldwide ranked by ideXlab platform
Dominik Marx - One of the best experts on this subject based on the ideXlab platform.
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Inverse Temperature transition of a biomimetic elastin model: reactive flux analysis of folding/unfolding and its coupling to solvent dielectric relaxation.
The journal of physical chemistry. B, 2006Co-Authors: Marcel D Baer, Eduard Schreiner, Axel Kohlmeyer, Roger Rousseau, Dominik MarxAbstract:The Inverse Temperature transition (ITT) of a biomimetic model for elastin, capped GVG(VPGVG) in liquid water, is investigated by a comprehensive classical molecular dynamics study. The Temperature dependence of the solvation structure and dynamics of the octapeptide are compared using three common force fields, CHARMM, GROMOS, and OPLS. While these force fields differ in quantitative detail, they all predict this octapeptide to undergo a “folding transition” to closed conformations upon heating and a subsequent “unfolding transition” to open conformations at still higher Temperatures, thus reproducing the ITT scenario. The peptide kinetics is analyzed within the reactive flux formalism applied to the largest-amplitude mode extracted from principal component analysis, and the solvent's dielectric fluctuations are obtained from the total water dipole autocorrelations. Most importantly, preliminary evidence for an intimate coupling of peptide folding/unfolding dynamics, and thus the ITT, and dielectric rela...
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Inverse Temperature transition of a biomimetic elastin model reactive flux analysis of folding unfolding and its coupling to solvent dielectric relaxation
Journal of Physical Chemistry B, 2006Co-Authors: Marcel D Baer, Eduard Schreiner, Axel Kohlmeyer, Roger Rousseau, Dominik MarxAbstract:The Inverse Temperature transition (ITT) of a biomimetic model for elastin, capped GVG(VPGVG) in liquid water, is investigated by a comprehensive classical molecular dynamics study. The Temperature dependence of the solvation structure and dynamics of the octapeptide are compared using three common force fields, CHARMM, GROMOS, and OPLS. While these force fields differ in quantitative detail, they all predict this octapeptide to undergo a “folding transition” to closed conformations upon heating and a subsequent “unfolding transition” to open conformations at still higher Temperatures, thus reproducing the ITT scenario. The peptide kinetics is analyzed within the reactive flux formalism applied to the largest-amplitude mode extracted from principal component analysis, and the solvent's dielectric fluctuations are obtained from the total water dipole autocorrelations. Most importantly, preliminary evidence for an intimate coupling of peptide folding/unfolding dynamics, and thus the ITT, and dielectric rela...
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Folding and unfolding of an elastinlike oligopeptide: Inverse Temperature transition, reentrance, and hydrogen-bond dynamics
Physical review letters, 2004Co-Authors: Eduard Schreiner, Chiara Nicolini, Björn Ludolph, Revanur Ravindra, Nikolaj Otte, Axel Kohlmeyer, Roger Rousseau, Roland Winter, Dominik MarxAbstract:The Temperature-dependent behavior of a solvated oligopeptide, GVG(VPGVG), is investigated. Spectroscopic measurements, thermodynamic measurements, and molecular dynamics simulations find that this elastinlike octapeptide behaves as a two-state system that undergoes an ``Inverse Temperature'' folding transition and reentrant unfolding close to the boiling point of water. A molecular picture of these processes is presented, emphasizing changes in the dynamics of hydrogen bonding at the protein/water interface and peptide backbone librational entropy.
Douglas Henderson - One of the best experts on this subject based on the ideXlab platform.
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On the fluid phase behaviour of fluid binary mixtures using the Yukawa fluid molecular model
Fluid Phase Equilibria, 2010Co-Authors: Osvaldo H. Scalise, Douglas HendersonAbstract:By expanding Ginoza’s mean spherical approximation (MSA) results in an Inverse-Temperature expansion, Henderson et al. obtained explicit results for the thermodynamic functions of a pure Yukawa fluid. We have recently published explicit results for the coefficients in an Inverse-Temperature expansion of the thermodynamic functions for the MSA for mixtures of Yukawa fluids. Attention is drawn to the fact that the MSA in the Ginoza formulation, does not always yield a convergent solution. The expansion used in this paper will always yield a result. In this work we present our investigations of the fluid phase diagram of Yukawa binary mixtures by considering an expansion of the MSA Helmholtz free energy up to the fifth order of the Inverse-Temperature expansion. The calculated fluid phase diagrams for Yukawa binary mixtures are similar to those of real mixtures.
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Inverse Temperature expansion of some parameters arising from the solution of the mean spherical approximation integral equation for a yukawa fluid
Journal of Chemical Physics, 1995Co-Authors: Douglas Henderson, Lesser Blum, Jerzy P NoworytaAbstract:Analytic formulas, within the mean spherical approximation, are given through fifth order for the Inverse Temperature expansion of the energy and the pair correlation function at contact for a fluid whose molecules interact via a Yukawa potential with a hard core. This series converges rapidly if the Yukawa potential has a long range. Reliable results are obtained from this series even when the potential has a short range.
Ahmed L Abdelhady - One of the best experts on this subject based on the ideXlab platform.
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ch3nh3pbcl3 single crystals Inverse Temperature crystallization and visible blind uv photodetector
Journal of Physical Chemistry Letters, 2015Co-Authors: Giacomo Maculan, Makhsud I Saidaminov, Ahmed L Abdelhady, Banavoth Murali, Erkki Alarousu, Arif D Sheikh, Azimul Haque, Omar F Mohammed, Tom Wu, Osman M BakrAbstract:Single crystals of hybrid perovskites have shown remarkably improved physical properties compared to their polycrystalline film counterparts, underscoring their importance in the further development of advanced semiconductor devices. Here we present a new method of growing sizable CH3NH3PbCl3 single crystals based on the retrograde solubility behavior of hybrid perovskites. We show, for the first time, the energy band structure, charge recombination, and transport properties of CH3NH3PbCl3 single crystals. These crystals exhibit trap-state density, charge carrier concentration, mobility, and diffusion length comparable with the best quality crystals of methylammonium lead iodide or bromide perovskites reported so far. The high quality of the crystal along with its suitable optical band gap enabled us to build an efficient visible-blind UV-photodetector, demonstrating its potential in optoelectronic applications.
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high quality bulk hybrid perovskite single crystals within minutes by Inverse Temperature crystallization
Nature Communications, 2015Co-Authors: Makhsud I Saidaminov, Ahmed L Abdelhady, Banavoth Murali, Erkki Alarousu, V M Burlakov, Weiwei Peng, Ibrahim Dursun, Lingfei Wang, Giacomo MaculanAbstract:Hybrid perovskites are a promising class of materials for photovoltaic applications. Here, addressing the need for high-quality hybrid perovskite materials, the authors achieve the rapid growth of hybrid perovskite single crystals of high quality by Inverse Temperature crystallization.
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high quality bulk hybrid perovskite single crystals within minutes by Inverse Temperature crystallization
Nature Communications, 2015Co-Authors: Makhsud I Saidaminov, Ahmed L Abdelhady, Banavoth Murali, Erkki Alarousu, V M Burlakov, Weiwei Peng, Ibrahim Dursun, Lingfei Wang, Yaoxin HeAbstract:Single crystals of methylammonium lead trihalide perovskites (MAPbX3; MA=CH3NH3+, X=Br− or I−) have shown remarkably low trap density and charge transport properties; however, growth of such high-quality semiconductors is a time-consuming process. Here we present a rapid crystal growth process to obtain MAPbX3 single crystals, an order of magnitude faster than previous reports. The process is based on our observation of the substantial decrease of MAPbX3 solubility, in certain solvents, at elevated Temperatures. The crystals can be both size- and shape-controlled by manipulating the different crystallization parameters. Despite the rapidity of the method, the grown crystals exhibit transport properties and trap densities comparable to the highest quality MAPbX3 reported to date. The phenomenon of Inverse or retrograde solubility and its correlated Inverse Temperature crystallization strategy present a major step forward for advancing the field on perovskite crystallization.
Takahiro Nemoto - One of the best experts on this subject based on the ideXlab platform.
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van Zon–Cohen Singularity and a Negative Inverse Temperature
Phenomenological Structure for the Large Deviation Principle in Time-Series Statistics, 2015Co-Authors: Takahiro NemotoAbstract:An extended fluctuation theorem is the new type of fluctuation theorem for heat, proposed by van Zon and Cohen. In this chapter, we study it from the view point of rare trajectory of particle. We especially consider a Brownian particle on a moving periodic potential, and take a large limit of the period and the height of the potential, which describes the situation where the particle is trapped in a single potential. During this limit, we focus on the large deviation function of the heat dissipation of the particle that is the key ingredient of the extended fluctuation theorem, and also we focus on a biased ensemble that gives the statistics of rare-trajectory. From the boundary layer analysis, we construct these functions, and show that the singularity appears with the remarkable behaviour of the particle to climb up the potential, characterised by a negative Temperature.
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Zon-Cohen singularity and negative Inverse Temperature in a trapped-particle limit.
Physical review. E Statistical nonlinear and soft matter physics, 2012Co-Authors: Takahiro NemotoAbstract:We study a Brownian particle on a moving periodic potential. We focus on the statistical properties of the work done by the potential and the heat dissipated by the particle. When the period and the depth of the potential are both large, by using a boundary layer analysis, we calculate a cumulant generating function and a biased distribution function. The result allows us to understand a Zon-Cohen singularity for an extended fluctuation theorem from a viewpoint of rare trajectories characterized by a negative Inverse Temperature of the biased distribution function.
Eduard Schreiner - One of the best experts on this subject based on the ideXlab platform.
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Inverse Temperature transition of a biomimetic elastin model: reactive flux analysis of folding/unfolding and its coupling to solvent dielectric relaxation.
The journal of physical chemistry. B, 2006Co-Authors: Marcel D Baer, Eduard Schreiner, Axel Kohlmeyer, Roger Rousseau, Dominik MarxAbstract:The Inverse Temperature transition (ITT) of a biomimetic model for elastin, capped GVG(VPGVG) in liquid water, is investigated by a comprehensive classical molecular dynamics study. The Temperature dependence of the solvation structure and dynamics of the octapeptide are compared using three common force fields, CHARMM, GROMOS, and OPLS. While these force fields differ in quantitative detail, they all predict this octapeptide to undergo a “folding transition” to closed conformations upon heating and a subsequent “unfolding transition” to open conformations at still higher Temperatures, thus reproducing the ITT scenario. The peptide kinetics is analyzed within the reactive flux formalism applied to the largest-amplitude mode extracted from principal component analysis, and the solvent's dielectric fluctuations are obtained from the total water dipole autocorrelations. Most importantly, preliminary evidence for an intimate coupling of peptide folding/unfolding dynamics, and thus the ITT, and dielectric rela...
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Inverse Temperature transition of a biomimetic elastin model reactive flux analysis of folding unfolding and its coupling to solvent dielectric relaxation
Journal of Physical Chemistry B, 2006Co-Authors: Marcel D Baer, Eduard Schreiner, Axel Kohlmeyer, Roger Rousseau, Dominik MarxAbstract:The Inverse Temperature transition (ITT) of a biomimetic model for elastin, capped GVG(VPGVG) in liquid water, is investigated by a comprehensive classical molecular dynamics study. The Temperature dependence of the solvation structure and dynamics of the octapeptide are compared using three common force fields, CHARMM, GROMOS, and OPLS. While these force fields differ in quantitative detail, they all predict this octapeptide to undergo a “folding transition” to closed conformations upon heating and a subsequent “unfolding transition” to open conformations at still higher Temperatures, thus reproducing the ITT scenario. The peptide kinetics is analyzed within the reactive flux formalism applied to the largest-amplitude mode extracted from principal component analysis, and the solvent's dielectric fluctuations are obtained from the total water dipole autocorrelations. Most importantly, preliminary evidence for an intimate coupling of peptide folding/unfolding dynamics, and thus the ITT, and dielectric rela...
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Folding and unfolding of an elastinlike oligopeptide: Inverse Temperature transition, reentrance, and hydrogen-bond dynamics
Physical review letters, 2004Co-Authors: Eduard Schreiner, Chiara Nicolini, Björn Ludolph, Revanur Ravindra, Nikolaj Otte, Axel Kohlmeyer, Roger Rousseau, Roland Winter, Dominik MarxAbstract:The Temperature-dependent behavior of a solvated oligopeptide, GVG(VPGVG), is investigated. Spectroscopic measurements, thermodynamic measurements, and molecular dynamics simulations find that this elastinlike octapeptide behaves as a two-state system that undergoes an ``Inverse Temperature'' folding transition and reentrant unfolding close to the boiling point of water. A molecular picture of these processes is presented, emphasizing changes in the dynamics of hydrogen bonding at the protein/water interface and peptide backbone librational entropy.
