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1,043 Newest Publications about the topic computer simulations

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Relating the structure factors of two-dimensional materials in planar and spherical geometries

26-Jun-2018 | Yongtian Luo; Lutz Maibaum, Soft Matter, 2018

Scattering structure factors provide essential insight into material properties and are routinely obtained in experiments, computer simulations, and theoretical analyses. Different approaches favor different geometries of the material. In case of lipid bilayers, scattering experiments can be ...

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Squeezing and stick-slip friction behaviors of lubricants in boundary lubrication [Applied Physical Sciences]

26-Jun-2018 | Rong-Guang Xu; Yongsheng Leng, Proceedings of the National Academy of Sciences current issue, 2018

Lubricant films under extreme confinement at nanometer scales play a crucial role in lubrication engineering. Improved understanding of squeezing and friction behaviors of such ultrathin films can lead to strategies for preventing surface failure and efficient national energy usage. Through ...

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Effective interaction potentials for model amphiphilic surfactants adsorbed at fluid–fluid interfaces

20-Jun-2018 | Ahmad Moghimikheirabadi; Leonard M. Sagis; Patrick Ilg, Physical Chemistry Chemical Physics, 2018

Computer simulations are a useful tool to explore the effects of interactions and structure of surfactants on interfacial microstructure and properties. Starting with “molecular-level”, three-dimensional reference systems of short amphiphilic surfactants at fluid–fluid interfaces, we here derive ...

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Energies, Vol. 11, Pages 1601: Influence of High-Speed Train Power Consumption and Arc Fault Resistances on a Novel Ground Fault Location Method for 2 × 25 kV Railway Power Supply Systems

19-Jun-2018 | Platero, Carlos A.; Serrano, Jesús ; López-Toledo, Máximo ; Granizo, Ricardo, Energies, 2018

Energies, Vol. 11, Pages 1601: Influence of High-Speed Train Power Consumption and Arc Fault Resistances on a Novel Ground Fault Location Method for 2 × 25 kV Railway Power Supply Systems Energies doi: 10.3390/en11061601 Authors: Carlos A. Platero Jesús Serrano Máximo ...

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Sensors, Vol. 18, Pages 1930: Fast Convolution Filter-Bank Based Non-Orthogonal Multiplexed Cognitive Radio (NOMCR) Receiver Design Using Cyclostationarity Based FRESH Filtering

13-Jun-2018 | Datta, Jayanta ; Lin, Hsin-Piao, Sensors, 2018

Sensors, Vol. 18, Pages 1930: Fast Convolution Filter-Bank Based Non-Orthogonal Multiplexed Cognitive Radio (NOMCR) Receiver Design Using Cyclostationarity Based FRESH Filtering Sensors doi: 10.3390/s18061930 Authors: Jayanta Datta Hsin-Piao Lin Non-orthogonal multiple access ...

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Entropy, Vol. 20, Pages 431: Linear Algebraic Beamforming Design for Multiuser MISO Interference Channels: A Reduction in Search Space Dimension

04-Jun-2018 | Choi, Sang Won; Shin, Won-Yong ; Kim, Juyeop, Entropy, 2018

Entropy, Vol. 20, Pages 431: Linear Algebraic Beamforming Design for Multiuser MISO Interference Channels: A Reduction in Search Space Dimension Entropy doi: 10.3390/e20060431 Authors: Sang Won Choi Won-Yong Shin Juyeop Kim Near-optimal transmit beamformers are designed for ...

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An interplay of electrostatic and excluded volume interactions in the conformational behavior of a dipolar chain: theory and computer simulations

29-May-2018 | Yu. D. Gordievskaya; Yu. A. Budkov; E. Yu. Kramarenko, Soft Matter, 2018

The effect of an interplay between electrostatic and excluded volume interactions on the conformational behavior of a dipolar chain has been studied theoretically and by means of molecular dynamics simulations. Every monomer unit of the dipolar chain comprises a dipole formed by a charged group ...

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The glycolipid GM1 reshapes asymmetric biomembranes and giant vesicles by curvature generation [Chemistry]

29-May-2018 | Raktim Dasgupta; Markus S. Miettinen; Nico Fricke; Reinhard Lipowsky; Rumiana Dimova, Proceedings of the National Academy of Sciences current issue, 2018

The multifaceted involvement of GM1 as a ligand in many cellular functions has been well recognized. We find that GM1 readily desorbs from the membrane of cell-sized model biomimetic systems (giant unilamellar vesicles). The desorption is unbalanced, creating an asymmetry between the bilayer ...

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Molecular dynamics simulation of charged colloids confined between hard walls: pre-melting and pre-freezing across the BCC–fluid coexistence

27-May-2018 | Mojtaba Eshraghi; Jürgen Horbach, Soft Matter, 2018

Molecular dynamics (MD) computer simulations are used to study the structure of hard-core Yukawa systems confined between two parallel hard walls. States around the coexistence between a fluid and a body-centered cubic (BCC) crystal are considered. In all cases a pronounced layering in the ...

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Computer simulations of the catalytic mechanism of wild-type and mutant β-phosphoglucomutase

27-May-2018 | Alexandre Barrozo; Qinghua Liao; Mauricio Esguerra; Gaël Marloie; Jan Florián; Nicholas H. Williams; Shina ..., Organic & Biomolecular Chemistry, 2018

β-Phosphoglucomutase (β-PGM) has served as an important model system for understanding biological phosphoryl transfer. This enzyme catalyzes the isomerization of β-glucose-1-phosphate to β-glucose-6-phosphate in a two-step process proceeding via a bisphosphate intermediate. The conventionally ...

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