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The Journal of Chemical Physics Collection


 
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The Journal of Chemical Physics : Monte Carlo simulations of amphi...

By: Jonathan R. Davis and Athanassios Z. Panagiotopoulos

Description: Grand canonical Monte Carlo simulations on a cubic lattice are used to examine aggregation and phase separation of model amphiphiles with bulky head groups. The amphiphiles studied consist of a rigid, roughly spherical nanoparticle attached to one or more flexible chains. Overlapping distributions of energy and density are combined via histogram reweighting to obtain the free energy and osmotic pressure as a function of temperature and concentration. Finite ...

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The Journal of Chemical Physics : Kinetic hindrance during the sur...

By: K. Lahtonen, M. Lampimäki, M. Hirsimäki, and M. Valden

Description: The influence of c(10×2)-Ag superstructure on the oxidation kinetics and oxygen adsorption-induced nanostructures on Cu(100) has been investigated as a function of O2 exposure at 373 K by employing scanning tunneling microscopy and x-ray photoelectron spectroscopy. The oxygen adsorption-induced segregation of Cu through the Ag overlayer is found to trigger agglomeration of Ag and subsequent formation of ordered oval-shaped nanosize metallic Ag islands separa...

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The Journal of Chemical Physics : Structure of gold atoms on stoic...

By: Changjun Zhang, Angelos Michaelides, David A. King, and Stephen J. Jenkins

Description: Within the framework of the GGA+U implementation of density functional theory, we investigate atomistic and electronic structures of Au adsorbed on the stoichiometric and the defective CeO2{111} surfaces, in the latter of which either O or Ce vacancies are presented. We show that on the stoichiometric surface, the most stable adsorption site of Au is not on the top of the outermost O atoms, as previously suggested, but on a bridgelike site in which the Au di...

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The Journal of Chemical Physics : Bond dissociation and correlatio...

By: Ali Goker, Francois Goyer, and Matthias Ernzerhof

Description: We present a simple model for a fundamental process in molecular electronics: The change in conductance upon bond breaking. In our model, a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian, electron interaction is explicitly considered in the molecule and neglected in the contacts, enabling us to study the impact of electron interaction on the molecular conductance. In the limit where the electron repulsion is strong ...

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The Journal of Chemical Physics : Noise-induced effective oscillat...

By: Yaping Li, Yi Xing, Weiliang Cao, and Qianshu Li

Description: Noise-induced oscillation (NIO) was investigated in a model of an oil-water membrane oscillator. First, we analyzed an unexcitable region and an excitable region of the system by proposing a critical threshold of NIO appearance and found a linearlike relation between the critical threshold and noise intensity. Then the phenomenon of noise-induced coherence resonance was investigated by calculating the signal-to-noise ratio. Furthermore, it was found that an ...

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The Journal of Chemical Physics : Simulated morphological landscap...

By: Dong Wang, Tongfei Shi, Jizhong Chen, Lijia An, and Yuxi Jia

Description: The novel phase field model with the “polymer characteristic” was established based on a nonconserved spatiotemporal Ginzburg–Landau equation (TDGL model A). Especially, we relate the diffusion equation with the crystal growth faces of polymer single crystals. Namely, the diffusion equations are discretized according to the diffusion coefficient of every lattice site in various crystal growth faces and the shape of lattice is selected based on the real propo...

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The Journal of Chemical Physics : Intrinsic thermal expansivity an...

By: I. Brovchenko, R. R. Burri, A. Krukau, A. Oleinikova, and R. Winter

Description: Volumetric and conformational properties of the amyloid β(1–42) peptide (Aβ42) are studied in relation to the properties of hydration water in a wide temperature range by computer simulations. The apparent volume of Aβ42, which is the change in the total volume of the solution due to the presence of Aβ42, shows a quite different temperature dependence below and above T ≈ 320 K. The apparent thermal expansion coefficient αapp(Aβ42) is about 1.5×10−3 K−1 at T ...

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The Journal of Chemical Physics : The Alzheimer ß-amyloid (Aß1–39)...

By: Priya Anand, Fateh S. Nandel, and Ulrich H. E. Hansmann

Description: Oligomers of Aβ peptides are suspected as the underlying cause of Alzheimer disease. Knowledge of their structural properties could therefore lead to a deeper understanding of the mechanism behind the outbreak of this disease. As a step in this direction we have studied Aβ dimers by all-atom molecular dynamics simulations. Equilibrated structures at 300 K were clustered into different families with similar structural features. The dominant cluster has parall...

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