System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Othonas A. Moultos; Yong Zhang; Ioannis N. Tsimpanogiannis; Ioannis G. Economou; Edward J. Maginn

doi:10.1063/1.4960776

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

The Journal of Chemical Physics ◽

10.1063/1.4960776 ◽

2016 ◽

Vol 145 (7) ◽

pp. 074109 ◽

Cited By ~ 38

Author(s):

Othonas A. Moultos ◽

Yong Zhang ◽

Ioannis N. Tsimpanogiannis ◽

Ioannis G. Economou ◽

Edward J. Maginn

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

System Size ◽

Poly Ethylene Glycol ◽

Self Diffusion ◽

Poly Ethylene ◽

Dynamics Simulations

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Graphene/poly(ethylene glycol) nanocomposites as studied by molecular dynamics simulations

Materials & Design ◽

10.1016/j.matdes.2016.02.078 ◽

2016 ◽

Vol 97 ◽

pp. 163-174 ◽

Cited By ~ 25

Author(s):

Roza-Eleftheria Roussou ◽

Kostas Karatasos

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Poly Ethylene Glycol ◽

Poly Ethylene ◽

Dynamics Simulations

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Insights into interactions between poly(ethylene glycol) and proteins from molecular dynamics simulations

10.17077/etd.6ymhv170 ◽

2010 ◽

Author(s):

Eli Dylan Musselman

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Poly Ethylene Glycol ◽

Poly Ethylene ◽

Dynamics Simulations

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Molecular dynamics simulations suggest conformational and hydration difference between zwitterionic poly (carboxybetaine methacrylate) and poly (ethylene glycol)

Chemical Physics ◽

10.1016/j.chemphys.2019.110599 ◽

2020 ◽

Vol 532 ◽

pp. 110599 ◽

Cited By ~ 3

Author(s):

Haomiao Zhu ◽

Li Li ◽

Jian Shen

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Poly Ethylene Glycol ◽

Poly Ethylene ◽

Dynamics Simulations

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Some Insight into Stability of Amorphous Poly(ethylene glycol) Dimethyl Ether Polymers Based on Molecular Dynamics Simulations

The Journal of Physical Chemistry Letters ◽

10.1021/jz4008855 ◽

2013 ◽

Vol 4 (10) ◽

pp. 1718-1722 ◽

Cited By ~ 1

Author(s):

Jinjian Wang ◽

Yin Wang ◽

Xiaolei Zhu ◽

Xiaohua Lu

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Dimethyl Ether ◽

Poly Ethylene Glycol ◽

Glycol Dimethyl Ether ◽

Ethylene Glycol Dimethyl Ether ◽

Poly Ethylene ◽

Dynamics Simulations ◽

Insight Into

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Inclusion Complexes of Chain Molecules with Cycloamyloses. 2. Molecular Dynamics Simulations of Polyrotaxanes Formed by Poly(ethylene glycol) and α-Cyclodextrins

Macromolecules ◽

10.1021/ma961270y ◽

1997 ◽

Vol 30 (12) ◽

pp. 3685-3690 ◽

Cited By ~ 47

Author(s):

Javier Pozuelo ◽

Francisco Mendicuti ◽

Wayne L. Mattice

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Inclusion Complexes ◽

Poly Ethylene Glycol ◽

Chain Molecules ◽

Poly Ethylene ◽

Dynamics Simulations

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Interactions between proteins and poly(ethylene-glycol) investigated using molecular dynamics simulations

Journal of Physics Conference Series ◽

10.1088/1742-6596/921/1/012002 ◽

2017 ◽

Vol 921 ◽

pp. 012002 ◽

Cited By ~ 7

Author(s):

Giovanni Settanni ◽

Jiajia Zhou ◽

Friederike Schmid

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Poly Ethylene Glycol ◽

Poly Ethylene ◽

Dynamics Simulations

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Poly-sarcosine and Poly(Ethylene-Glycol) Interactions with Proteins Investigated Using Molecular Dynamics Simulations

Computational and Structural Biotechnology Journal ◽

10.1016/j.csbj.2018.10.012 ◽

2018 ◽

Vol 16 ◽

pp. 543-550 ◽

Cited By ~ 9

Author(s):

Giovanni Settanni ◽

Timo Schäfer ◽

Christian Muhl ◽

Matthias Barz ◽

Friederike Schmid

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Poly Ethylene Glycol ◽

Poly Ethylene ◽

Dynamics Simulations

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An Insight into Structural and Mechanical Properties of Ideal‐Networked Poly(Ethylene Glycol)–Peptide Hydrogels from Molecular Dynamics Simulations

Macromolecular Chemistry and Physics ◽

10.1002/macp.201900326 ◽

2020 ◽

Vol 221 (3) ◽

pp. 1900326 ◽

Cited By ~ 1

Author(s):

Shalini J. Rukmani ◽

Dylan M. Anstine ◽

Aravinda Munasinghe ◽

Coray M. Colina

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Poly Ethylene Glycol ◽

Poly Ethylene ◽

Dynamics Simulations ◽

Peptide Hydrogels ◽

Insight Into

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Molecular Dynamics Simulations of a Poly(ethylene glycol)-Grafted Polyamide Membrane and Its Interaction with a Calcium Alginate Gel

Langmuir ◽

10.1021/acs.langmuir.6b00348 ◽

2016 ◽

Vol 32 (18) ◽

pp. 4424-4433 ◽

Cited By ~ 15

Author(s):

Yuan Xiang ◽

Rong-Guang Xu ◽

Yongsheng Leng

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Calcium Alginate ◽

Poly Ethylene Glycol ◽

Alginate Gel ◽

Calcium Alginate Gel ◽

Poly Ethylene ◽

Polyamide Membrane ◽

Dynamics Simulations

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Analysis of two common algorithms to compute self-diffusion coefficients in infinite dilution from molecular dynamics simulations and application to n-alkanes (C1 to C35) in water

Fluid Phase Equilibria ◽

10.1016/j.fluid.2018.12.018 ◽

2019 ◽

Vol 485 ◽

pp. 211-219 ◽

Cited By ~ 1

Author(s):

Christoph Kirse ◽

Moritz Kindlein ◽

Frederik Luxenburger ◽

Ekaterina Elts ◽

Heiko Briesen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Infinite Dilution ◽

Self Diffusion ◽

Dynamics Simulations

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