The Scientific World Journal: Atomic and Molecular Physics The latest articles from Hindawi Publishing Corporation © 2014 , Hindawi Publishing Corporation . All rights reserved. Weak Localization in Graphene: Theory, Simulations, and Experiments Mon, 09 Jun 2014 08:56:46 +0000 We provide a comprehensive picture of magnetotransport in graphene monolayers in the limit of nonquantizing magnetic fields. We discuss the effects of two-carrier transport, weak localization, weak antilocalization, and strong localization for graphene devices of various mobilities, through theory, experiments, and numerical simulations. In particular, we observe a minimum in the weak localization and strong localization length reminiscent of the minimum in the conductivity, which allows us to make the connection between weak and strong localization. This provides a unified framework for both localizations, which explains the observed experimental features. We compare these results to numerical simulation and find a remarkable agreement between theory, experiment, and numerics. Various graphene devices were used in this study, including graphene on different substrates, such as glass and silicon, as well as low and high mobility devices. Michael Hilke, Mathieu Massicotte, Eric Whiteway, and Victor Yu Copyright © 2014 Michael Hilke et al. All rights reserved. Effects of Water Models on Binding Affinity: Evidence from All-Atom Simulation of Binding of Tamiflu to A/H5N1 Neuraminidase Sun, 02 Feb 2014 08:44:12 +0000 The influence of water models SPC, SPC/E, TIP3P, and TIP4P on ligand binding affinity is examined by calculating the binding free energy of oseltamivir carboxylate (Tamiflu) to the wild type of glycoprotein neuraminidase from the pandemic A/H5N1 virus. is estimated by the Molecular Mechanic-Poisson Boltzmann Surface Area method and all-atom simulations with different combinations of these aqueous models and four force fields AMBER99SB, CHARMM27, GROMOS96 43a1, and OPLS-AA/L. It is shown that there is no correlation between the binding free energy and the water density in the binding pocket in CHARMM. However, for three remaining force fields decays with increase of water density. SPC/E provides the lowest binding free energy for any force field, while the water effect is the most pronounced in CHARMM. In agreement with the popular GROMACS recommendation, the binding score obtained by combinations of AMBER-TIP3P, OPLS-TIP4P, and GROMOS-SPC is the most relevant to the experiments. For wild-type neuraminidase we have found that SPC is more suitable for CHARMM than TIP3P recommended by GROMACS for studying ligand binding. However, our study for three of its mutants reveals that TIP3P is presumably the best choice for CHARMM. Trang Truc Nguyen, Man Hoang Viet, and Mai Suan Li Copyright © 2014 Trang Truc Nguyen et al. All rights reserved. Translational Dielectric Friction on a Chain of Charged Spheres Wed, 29 Jan 2014 06:54:22 +0000 We have proved in details that the dielectric friction remains the principal frictional effect for a stretched polyion modeled as a chain of charged spheres, whereas, in the case of Manning’s model (infinite thread with a continuous distribution of charge), this friction effect is nonexistent. According to this chain model, it is therefore possible to detect by conductivity measurements any transition from a coiled configuration (ellipsoidal model) to a stretched configuration during dilution process. We have also underlined the important interdependence between the dielectric friction and the ionic condensation of the counterions, in order to distinguish between the Ostwald regime and the Manning regime for which the degree of condensation is practically constant in a large range of concentrations. Sondès Boughammoura and Jalel M'halla Copyright © 2014 Sondès Boughammoura and Jalel M'halla. All rights reserved. Structural Properties of Liquid SiC during Rapid Solidification Tue, 29 Oct 2013 12:38:29 +0000 The rapid solidification of liquid silicon carbide (SiC) is studied by molecular dynamic simulation using the Tersoff potential. The structural properties of liquid and amorphous SiC are analyzed by the radial distribution function, angular distribution function, coordination number, and visualization technology. Results show that both heteronuclear and homonuclear bonds exist and no atomic segregation occurs during solidification. The bond angles of silicon and carbon atoms are distributed at around 109° and 120°, respectively, and the average coordination number is <4. Threefold carbon atoms and fourfold silicon atoms are linked together by six typical structures and ultimately form a random network of amorphous structure. The simulated results help understand the structural properties of liquid and amorphous SiC, as well as other similar semiconductor alloys. WanJun Yan, TingHong Gao, XiaoTian Guo, YunXiang Qin, and Quan Xie Copyright © 2013 WanJun Yan et al. All rights reserved. Building up Graphene-Based Conductive Polymer Composite Thin Films Using Reduced Graphene Oxide Prepared by γ-Ray Irradiation Thu, 19 Sep 2013 17:10:46 +0000 In this paper, reduced graphene oxide (RGO) was prepared by means of γ-ray irradiation of graphene oxide (GO) in a water/ethanol mix solution, and we investigated the influence of reaction parameters, including ethanol concentration, absorbed dose, and dose rate during the irradiation. Due to the good dispersibility of the RGO in the mix solution, we built up flexible and conductive composite films based on the RGO and polymeric matrix through facile vacuum filtration and polymer coating. The electrical and optical properties of the obtained composite films were tested, showing good electrical conductivity with visible transmittance but strong ultraviolet absorbance. Siyuan Xie, Bowu Zhang, Chunlei Wang, Ziqiang Wang, Linfan Li, and Jingye Li Copyright © 2013 Siyuan Xie et al. All rights reserved. Octagonal Defects at Carbon Nanotube Junctions Thu, 05 Sep 2013 15:18:35 +0000 We investigate knee-shaped junctions of semiconductor zigzag carbon nanotubes. Two dissimilar octagons appear at such junctions; one of them can reconstruct into a pair of pentagons. The junction with two octagons presents two degenerate localized states at Fermi energy (). The reconstructed junction has only one state near , indicating that these localized states are related to the octagonal defects. The inclusion of Coulomb interaction splits the localized states in the junction with two octagons, yielding an antiferromagnetic system. W. Jaskólski, M. Pelc, Leonor Chico, and A. Ayuela Copyright © 2013 W. Jaskólski et al. All rights reserved. Phase Stability and Site Preference of Tb-Fe-Co-V Compounds Wed, 26 Jun 2013 08:21:58 +0000 The effect of cobalt on the structural properties of intermetallic with Nd3(Fe,Ti)29 structure has been studied by using interatomic pair potentials obtained through the lattice inversion method. Calculated results show that the preferential occupation site of the V atom is found to be the 4i(Fe3) site, and Fe atoms are substituted for Co atoms with a strong preference for the 8j(Fe8) site. The calculated lattice constants coincide quite well with experimental values. The calculated crystal structure can recover after either an overall wide-range macrodeformation or atomic random motion, demonstrating that this system has the stable structure of Nd3(Fe,Ti)29. All these prove the effectiveness of interatomic pair potentials obtained through the lattice inversion method in the description of rare-earth materials. Jing Sun, Jiang Shen, and Ping Qian Copyright © 2013 Jing Sun et al. All rights reserved. Rovibrational Interaction and Vibrational Constants of the Symmetric Top Molecule 14NF3 Thu, 23 May 2013 16:26:20 +0000 Several accurate experimental values of the and rotation-vibration interaction parameters and , , and vibrational constants have been extracted from the most recent high-resolution Fourier transform infrared, millimeter wave, and centimeter wave investigations in the spectra of the oblate symmetric top molecule 14NF3. The band-centres used are those of the four fundamental, the overtones, the combination, and hot bands identified in the region between 400 cm−1 and 2000 cm−1. Comparison of our constants with the ones measured previously, by infrared spectroscopy at low resolution, reveals orders of magnitude higher accuracy of the new values. The agreement between our values and those determined by ab initio calculations employing the TZ2Pf basis is excellent. Hamid Najib Copyright © 2013 Hamid Najib. All rights reserved. Effect of Electronic Acceptor Segments on Photophysical Properties of Low-Band-Gap Ambipolar Polymers Thu, 10 Jan 2013 08:56:20 +0000 Stimulated by a recent experimental report, charge transfer and photophysical properties of donor-acceptor ambipolar polymer were studied with the quantum chemistry calculation and the developed 3D charge difference density method. The effects of electronic acceptor strength on the structure, energy levels, electron density distribution, ionization potentials, and electron affinities were also obtained to estimate the transporting ability of hole and electron. With the developed 3D charge difference density, one visualizes the charge transfer process, distinguishes the role of molecular units, and finds the relationship between the role of DPP and excitation energy for the three polymers during photo-excitation. Yuanzuo Li, Jingang Cui, Jianing Zhao, Jinglin Liu, Peng Song, and Fengcai Ma Copyright © 2013 Yuanzuo Li et al. All rights reserved.