Compression of High Grafting Density Opposing Polymer Brushes Using Molecular Dynamics Simulations in Explicit Solvent

2013 ◽  
Vol 117 (15) ◽  
pp. 4134-4141 ◽  
Author(s):  
Ian G. Elliott ◽  
Tonya L. Kuhl ◽  
Roland Faller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Brushes ◽  
Grafting Density ◽  
Explicit Solvent ◽  
Dynamics Simulations

scholarly journals Grafting-Induced Structural Ordering of Lactide Chains

Polymers ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 2056
Author(s):  
Artyom D. Glova ◽  
Sofya D. Melnikova ◽  
Anna A. Mercurieva ◽  
Sergey V. Larin ◽  
Sergey V. Lyulin
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Brushes ◽  
Structural Ordering ◽  
Grafting Density ◽  
Initial Stage ◽  
Dynamics Simulations ◽  
Graft Length ◽  
Good Agreement

The structure of a grafted layer of lactide chains in the “dry brush” regime immersed in a melt of chemically similar polymer was examined while varying graft lengths. To this end, microsecond atomistic molecular dynamics simulations were performed. Almost no influence of graft length on the fraction of the grafted chains backfolded to the grafting surface was found. However, a structural ordering was unexpectedly observed in the system when the length of the grafted lactide chains was close to approximately 10 Kuhn segments. This ordering of the grafts is characterized by the formation of helical fragments whose structure is in good agreement with the experimental data for the α crystal of the lactide chains. Both the backfolding and the structural ordering may be viewed as the initial stage of the crystallization of the layer of grafted lactide chains. In contrast to the known behavior for conventional polymer brushes in the “dry brush” regime, the structure of the grafted lactide chains can be either amorphous or ordered, depending on the graft length N and the grafting density σ when their product Nσ is fixed.

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

2020 ◽  
Vol 22 (15) ◽  
pp. 8021-8034
Author(s):  
Daniel Sadowsky ◽  
J. Samuel Arey
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Energies ◽  
Explicit Solvent ◽  
Dynamics Simulations ◽  
Ionic Solutes

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water.

scholarly journals Probing the Accuracy of Explicit Solvent Constant pH Molecular Dynamics Simulations for Peptides

2020 ◽  
Vol 16 (4) ◽  
pp. 2561-2569 ◽  
Author(s):  
Plamen Dobrev ◽  
Sahithya Phani Babu Vemulapalli ◽  
Nilamoni Nath ◽  
Christian Griesinger ◽  
Helmut Grubmüller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Constant Ph ◽  
Explicit Solvent ◽  
Dynamics Simulations ◽  
Constant Ph Molecular Dynamics
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