Molecular Dynamics Simulations of Layer-by-Layer Assembly of Polyelectrolytes at Charged Surfaces:  Effects of Chain Degree of Polymerization and Fraction of Charged Monomers

Langmuir ◽  
2005 ◽  
Vol 21 (13) ◽  
pp. 6113-6122 ◽  
Author(s):  
Pritesh A. Patel ◽  
Junhwan Jeon ◽  
Patrick T. Mather ◽  
Andrey V. Dobrynin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Degree Of Polymerization ◽  
Layer By Layer ◽  
Charged Surfaces ◽  
Layer By Layer Assembly ◽  
Dynamics Simulations ◽  
Layer Assembly

Layer-by-layer assembly of nanorods on a microsphere via electrostatic interactions

Soft Matter ◽  
2018 ◽  
Vol 14 (22) ◽  
pp. 4541-4550 ◽  
Author(s):  
Liuyang Zhang ◽  
Lu Zhu ◽  
Steven R. Larson ◽  
Yiping Zhao ◽  
Xianqiao Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Systematic Study ◽  
Electrostatic Interactions ◽  
Coarse Grained ◽  
Layer By Layer ◽  
Equilibrium Behavior ◽  
Lbl Assembly ◽  
Dynamics Simulations ◽  
Layer Assembly

Combining coarse-grained molecular dynamics simulations and experiments, a systematic study on both the dynamics and equilibrium behavior of the layer-by-layer (LbL) assembly of charged nanorods (NRs) onto a charged microsphere (MS) via electrostatic interactions has been carried out.

Atomic control of layer-by-layer epitaxial growth onSrTiO3(001):Molecular-dynamics simulations

1997 ◽  
Vol 56 (20) ◽  
pp. 13535-13542 ◽  
Author(s):  
Momoji Kubo ◽  
Yasunori Oumi ◽  
Ryuji Miura ◽  
Andras Stirling ◽  
Akira Miyamoto ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Epitaxial Growth ◽  
Layer By Layer ◽  
Dynamics Simulations

scholarly journals Adsorption of Fibronectin Fragment on Surfaces Using Fully Atomistic Molecular Dynamics Simulations

2018 ◽  
Vol 19 (11) ◽  
pp. 3321 ◽  
Author(s):  
Evangelos Liamas ◽  
Karina Kubiak-Ossowska ◽  
Richard Black ◽  
Owen Thomas ◽  
Zhenyu Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrostatic Interactions ◽  
Charged Surface ◽  
Cell Binding ◽  
Binding Region ◽  
Charged Surfaces ◽  
Fibronectin Fragment ◽  
Dynamics Simulations ◽  
Positively Charged

The effect of surface chemistry on the adsorption characteristics of a fibronectin fragment (FNIII8–10) was investigated using fully atomistic molecular dynamics simulations. Model surfaces were constructed to replicate self-assembled monolayers terminated with methyl, hydroxyl, amine, and carboxyl moieties. It was found that adsorption of FNIII8–10 on charged surfaces is rapid, specific, and driven by electrostatic interactions, and that the anchoring residues are either polar uncharged or of opposing charge to that of the targeted surfaces. On charged surfaces the presence of a strongly bound layer of water molecules and ions hinders FNIII8–10 adsorption. In contrast, adsorption kinetics on uncharged surfaces are slow and non-specific, as they are driven by van der Waals interactions, and the anchoring residues are polar uncharged. Due to existence of a positively charged area around its cell-binding region, FNIII8–10 is available for subsequent cell binding when adsorbed on a positively charged surface, but not when adsorbed on a negatively charged surface. On uncharged surfaces, the availability of the fibronectin fragment’s cell-binding region is not clearly distinguished because adsorption is much less specific.

scholarly journals Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

Soft Matter ◽  
2019 ◽  
Vol 15 (46) ◽  
pp. 9437-9451 ◽  
Author(s):  
Pedro A. Sánchez ◽  
Martin Vögele ◽  
Jens Smiatek ◽  
Baofu Qiao ◽  
Marcello Sega ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Atomistic Simulation ◽  
Large Scale ◽  
Layer By Layer ◽  
Layer Deposition ◽  
Dynamics Simulations

By employing large-scale molecular dynamics simulations of atomistically resolved oligoelectrolytes in aqueous solutions, we study in detail the first four layer-by-layer deposition cycles of a PDADMAC/PSS oligoelectrolyte multilayer.

scholarly journals Bulk Ionic Screening Lengths from Extremely Large-Scale Molecular Dynamics Simulations

2020 ◽  
Author(s):  
Johannes Zeman ◽  
Svyatoslav Kondrat ◽  
Christian Holm
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Scaling Relations ◽  
Bulk Properties ◽  
Charged Surfaces ◽  
Ionic Systems ◽  
Concentrated Electrolytes ◽  
Potentials Of Mean Force ◽  
Dynamics Simulations

Recent experiments have reported anomalously large screening lengths of interactions between charged surfaces confining concentrated electrolytes and ionic liquids. Termed underscreening, this effect was ascribed to bulk properties of dense ionic systems. Herein, we study bulk ionic screening with extremely large-scale molecular dynamics simulations, allowing us to assess the range of distances relevant to the experiments. Our results yield two screening lengths satisfying distinct scaling relations. However, with an accuracy of 10^-5 kT in interionic potentials of mean force, we find no signs of underscreening, suggesting that other than bulk effects might be at play in the experiments.

Effect of Oligonucleotide Length on the Assembly of DNA Materials: Molecular Dynamics Simulations of Layer-by-Layer DNA Films

Langmuir ◽  
2010 ◽  
Vol 26 (22) ◽  
pp. 17339-17347 ◽  
Author(s):  
Abhishek Singh ◽  
Stacy Snyder ◽  
Lillian Lee ◽  
Angus P. R. Johnston ◽  
Frank Caruso ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Layer By Layer ◽  
Dna Materials ◽  
Dna Films ◽  
Dynamics Simulations

Layer-by-Layer Assembly of Aqueous Bilayer Membranes on Charged Surfaces

1996 ◽  
Vol 25 (4) ◽  
pp. 257-258 ◽  
Author(s):  
Izumi Ichinose ◽  
Kunitaka Fujiyoshi ◽  
Suguru Mizuki ◽  
Yuri Lvov ◽  
Toyoki Kunitake
Keyword(s):  
Layer By Layer ◽  
Bilayer Membranes ◽  
Charged Surfaces ◽  
Layer By Layer Assembly ◽  
Layer Assembly
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