Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations

Tobias Klein; Frances D. Lenahan; Manuel Kerscher; Michael H. Rausch; Ioannis G. Economou; Thomas M. Koller; Andreas P. Fröba

doi:10.1021/acs.jpcb.0c01740

Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c01740 ◽

2020 ◽

Vol 124 (20) ◽

pp. 4146-4163

Author(s):

Tobias Klein ◽

Frances D. Lenahan ◽

Manuel Kerscher ◽

Michael H. Rausch ◽

Ioannis G. Economou ◽

...

Keyword(s):

Molecular Dynamics ◽

Light Scattering ◽

Molecular Dynamics Simulations ◽

Surface Light Scattering ◽

Branched Alkanes ◽

Dynamics Simulations

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Viscosity and Interfacial Tension of Binary Mixtures of n-Hexadecane with Dissolved Gases Using Surface Light Scattering and Equilibrium Molecular Dynamics Simulations

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.1c00289 ◽

2021 ◽

Author(s):

Tobias Klein ◽

Frances D. Lenahan ◽

Manuel Kerscher ◽

Julius H. Jander ◽

Michael H. Rausch ◽

...

Keyword(s):

Molecular Dynamics ◽

Light Scattering ◽

Interfacial Tension ◽

Molecular Dynamics Simulations ◽

Binary Mixtures ◽

Dissolved Gases ◽

Surface Light Scattering ◽

Dynamics Simulations

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Viscosity, Interfacial Tension, and Density of Binary-Liquid Mixtures of n-Hexadecane with n-Octacosane, 2,2,4,4,6,8,8-Heptamethylnonane, or 1-Hexadecanol at Temperatures between 298.15 and 573.15 K by Surface Light Scattering and Equilibrium Molecular Dynamics Simulations

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.1c00108 ◽

2021 ◽

Author(s):

Frances D. Lenahan ◽

Michael Zikeli ◽

Michael H. Rausch ◽

Tobias Klein ◽

Andreas P. Fröba

Keyword(s):

Molecular Dynamics ◽

Light Scattering ◽

Interfacial Tension ◽

Molecular Dynamics Simulations ◽

Liquid Mixtures ◽

Binary Liquid Mixtures ◽

Surface Light Scattering ◽

Binary Liquid ◽

Dynamics Simulations

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Interfacial Tension and Liquid Viscosity of Binary Mixtures of n-Hexane, n-Decane, or 1-Hexanol with Carbon Dioxide by Molecular Dynamics Simulations and Surface Light Scattering

International Journal of Thermophysics ◽

10.1007/s10765-019-2544-y ◽

2019 ◽

Vol 40 (8) ◽

Cited By ~ 8

Author(s):

Thomas M. Koller ◽

Shaomin Yan ◽

Corina Steininger ◽

Tobias Klein ◽

Andreas P. Fröba

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Light Scattering ◽

Interfacial Tension ◽

Molecular Dynamics Simulations ◽

Binary Mixtures ◽

Liquid Viscosity ◽

Surface Light Scattering ◽

Dynamics Simulations

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Structural Characterization of FeO–SiO2–V2O3 Slags Using Molecular Dynamics Simulations and FT-IR Spectroscopy

ISIJ International ◽

10.2355/isijinternational.isijint-2015-600 ◽

2016 ◽

Vol 56 (5) ◽

pp. 828-834 ◽

Cited By ~ 10

Author(s):

Zhen Zhang ◽

Bing Xie ◽

Wang Zhou ◽

Jiang Diao ◽

Hong-Yi Li

Keyword(s):

Molecular Dynamics ◽

Ir Spectroscopy ◽

Molecular Dynamics Simulations ◽

Structural Characterization ◽

Ft Ir ◽

Dynamics Simulations ◽

Ft Ir Spectroscopy

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Characterization of amorphous Si generated through classical molecular dynamics simulations

2017 Spanish Conference on Electron Devices (CDE) ◽

10.1109/cde.2017.7905213 ◽

2017 ◽

Author(s):

Ivan Santos ◽

Pedro Lopez ◽

Maria Aboy ◽

Luis A. Marques ◽

Lourdes Pelaz

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Classical Molecular Dynamics ◽

Amorphous Si ◽

Dynamics Simulations

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Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c2cp42308a ◽

2012 ◽

Vol 14 (44) ◽

pp. 15593 ◽

Cited By ~ 21

Author(s):

Sanket A. Deshmukh ◽

Subramanian K. R. S. Sankaranarayanan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Atomic Scale ◽

Oxide Surface ◽

Interfacial Water ◽

Scale Characterization ◽

Dynamics Simulations

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Characterization of a Catalytic Ligand Bridging Metal Ions in Phosphodiesterases 4 and 5 by Molecular Dynamics Simulations and Hybrid Quantum Mechanical/Molecular Mechanical Calculations

Biophysical Journal ◽

10.1529/biophysj.106.086835 ◽

2006 ◽

Vol 91 (5) ◽

pp. 1858-1867 ◽

Cited By ~ 32

Author(s):

Ying Xiong ◽

Hai-Ting Lu ◽

Yongjian Li ◽

Guang-Fu Yang ◽

Chang-Guo Zhan

Keyword(s):

Molecular Dynamics ◽

Metal Ions ◽

Molecular Dynamics Simulations ◽

Quantum Mechanical ◽

Dynamics Simulations

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Structural characterization of the H2O/CCl4 liquid interface using molecular dynamics simulations

Surface and Colloid Science ◽

10.1007/b97086 ◽

2004 ◽

pp. 81-85 ◽

Cited By ~ 1

Author(s):

N. H. Moreira ◽

M. S. Skaf

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Characterization ◽

Liquid Interface ◽

Dynamics Simulations

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Thermodynamic and kinetic characterization of a β-hairpin peptide in solution: An extended phase space sampling by molecular dynamics simulations in explicit water

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.20427 ◽

2005 ◽

Vol 59 (3) ◽

pp. 510-518 ◽

Cited By ~ 37

Author(s):

Isabella Daidone ◽

Andrea Amadei ◽

Alfredo Di Nola

Keyword(s):

Molecular Dynamics ◽

Phase Space ◽

Molecular Dynamics Simulations ◽

Extended Phase Space ◽

Kinetic Characterization ◽

Extended Phase ◽

Dynamics Simulations ◽

Explicit Water

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Characterization of a Novel Glutelin Subunit OsGluBX by the Experimental Approach and Molecular Dynamics Simulations

Applied Biochemistry and Biotechnology ◽

10.1007/s12010-012-0058-1 ◽

2013 ◽

Vol 169 (5) ◽

pp. 1482-1496 ◽

Cited By ~ 3

Author(s):

Ying He ◽

Yubo Zhang ◽

Shuzhen Wang ◽

Hanlai Zeng ◽

Yi Ding

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Experimental Approach ◽

Dynamics Simulations

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