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3.283 Aktuelle Fachpublikationen zum Thema temperature

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From orientation disordered to ordered—An ab initio simulation on ammonia borane phase transition within Van Der Waals corrections

18.10.2014 | Qi Song, Zhenyi Jiang, Zhiyong Zhang, Yuqing Hou, Xiaodong Zhang, Journal of Computational Chemistry, 2014

In this work, we report a detailed theoretical investigation of the phase transition of ammonia borane (NH3BH3; AB), from a tetragonal I4mm ( ) phase with disordered orientation of hydrogen to an orthorhombic phase with Pmn21 ( ) symmetry, as a function of temperature based on Density Functional ...

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Band‐gap and phonon distribution in alkali halides

18.10.2014 | I. S. Messaoudi, A. Zaoui, M. Ferhat, physica status solidi (b), 2014

A systematic first‐principles study is performed to calculate the structural, electronic, dynamical, and thermodynamic properties of alkali halides NaF, NaCl, NaBr, and NaI by means of both full‐potential linear augmented plane‐wave, and plane wave pseudopotential methods. The obtained ...

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Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

17.10.2014 | Erlend R. M. Davidson; Jiří Klimeš; Dario Alfè; Angelos Michaelides, ACS Nano, 2014

The energetic barriers that atoms and molecules often experience when binding to surfaces are incredibly important to a myriad of chemical and physical processes. However, these barriers are difficult to describe accurately with current computer simulation approaches. Two prominent contemporary ...

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Room Temperature Growth of Ultrathin Au Nanowires with High Areal Density over Large Areas by in Situ Functionalization of Substrate

16.10.2014 | Subhajit Kundu; Annamalai Leelavathi; Giridhar Madras; N. Ravishankar, Langmuir, 2014

Although ultrathin Au nanowires (∼2 nm diameter) are expected to demonstrate several interesting properties, their extreme fragility has hampered their use in potential applications. One way to improve the stability is to grow them on substrates; however, there is no general method to grow these ...

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Theoretical Kinetics Studies on the Reaction of CF3CF═CF2 with Hydroxyl Radical

15.10.2014 | Vahid Saheb; Navid Yousefi Pourhaghighi, Journal of Physical Chemistry A, 2014

The potential energy surface for the reaction of hexafluoropropene with hydroxyl radical is explored by using BB1K density functional method. Single-point energy calculations are performed at CBS-Q level of theory. Semiclassical transition state theory and a modified strong collision/RRKM model ...

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Toward Molecular Mechanism of Xenon Anesthesia: A Link to Studies of Xenon Complexes with Small Aromatic Molecules

15.10.2014 | Natalya N. Andrijchenko; Alexander Yu. Ermilov; Leonid Khriachtchev; Markku Räsänen; Alexander V. Nemukhin, Journal of Physical Chemistry A, 2014

The present study illustrates the steps toward understanding molecular mechanism of xenon anesthesia by focusing on a link to the structures and spectra of intermolecular complexes of xenon with small aromatic molecules. A primary cause of xenon anesthesia is attributed to inhibition of ...

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First-principles prediction of the equation of state for TcC with rocksalt structure

12.10.2014 | Author(s): Xiao-Wei Sun , Yan-Dong Chu , Zi-Jiang Liu , Ting Song , Jun-Hong Tian , Xiao-Ping Wei, Chemical Physics Letters, 2014

Publication date: 20 October 2014 Source:Chemical Physics Letters, Volume 614 Author(s): Xiao-Wei Sun , Yan-Dong Chu , Zi-Jiang Liu , Ting Song , Jun-Hong Tian , Xiao-Ping Wei The equation of state of TcC with rocksalt structure is investigated by means of first-principles density ...

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Evaluation of Texture Differences among Varieties of Cooked Quinoa

10.10.2014 | Geyang Wu, Craig F. Morris, Kevin M. Murphy, Journal of Food Science, 2014

Abstract Texture differences of cooked quinoa were studied among 13 different varieties. Correlations between the texture parameters and seed composition, seed characteristics, cooking quality, flour pasting properties, and flour thermal properties were determined. The results showed that ...

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Sustainability, Vol. 6, Pages 7013-7029: Evaluating Mitigation Effects of Urban Heat Islands in a Historical Small Center with the ENVI-Met® Climate Model

10.10.2014 | Ambrosini, Dario ; Galli, Giorgio ; Mancini, Biagio ; Nardi, Iole ; Sfarra, Stefano, Sustainability, 2014

Urban morphology and increasing building density play a key role in the overall use of energy and promotion of environmental sustainability. The urban environment causes a local increase of temperature, a phenomenon known as Urban Heat Island (UHI). The purpose of this work is the study of the ...

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Narrow Bandgap in β-BaZn2As2 and Its Chemical Origins

10.10.2014 | Zewen Xiao; Hidenori Hiramatsu; Shigenori Ueda; Yoshitake Toda; Fan-Yong Ran; Jiangang Guo; Hechang Lei; Satoru Mats ..., Journal of the American Chemical Society, 2014

β-BaZn2As2 is known to be a p-type semiconductor with the layered crystal structure similar to that of LaZnAsO, leading to the expectation that β-BaZn2As2 and LaZnAsO have similar bandgaps; however, the bandgap of β-BaZn2As2 (previously reported value ∼0.2 eV) is 1 order of magnitude smaller than ...

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