scholarly journals Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

2020 ◽  
Author(s):  
Jian Zhu ◽  
Jing Huang
Keyword(s):  
Force Field ◽  
Simulation Study ◽  
Water Interface ◽  
Polarizable Force Field ◽  
Air Water Interface

scholarly journals Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

2020 ◽  
Author(s):  
Jian Zhu ◽  
Jing Huang
Keyword(s):  
Force Field ◽  
Model Compound ◽  
Side Chain ◽  
Water Interface ◽  
Polarizable Force Field ◽  
Polarization Effects ◽  
Structure And Dynamics ◽  
Arginine Side Chain ◽  
Air Water Interface ◽  
Dynamics Simulations

<div>Methylguanidinium is an important molecular ion which also serves as the model compound for arginine side chain. We studied the structure and dynamics of methylguanidium ion at the air/water interface by molecular dynamics simulations employing the Drude polarizable force field. We found out that methylguanidinium accumulate on the interface with a majority adopting tilted conformations. We also demonstrated that methylguanidinium and guanidinium ions have different preference towards the air/water interface. Our results illustrate the importance to explicitly include the electronic polarization effects in modeling interfacial properties.</div><div><br> </div>

scholarly journals Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

2020 ◽  
Author(s):  
Jian Zhu ◽  
Jing Huang
Keyword(s):  
Force Field ◽  
Model Compound ◽  
Side Chain ◽  
Water Interface ◽  
Polarizable Force Field ◽  
Polarization Effects ◽  
Structure And Dynamics ◽  
Arginine Side Chain ◽  
Air Water Interface ◽  
Dynamics Simulations

<div>Methylguanidinium is an important molecular ion which also serves as the model compound for arginine side chain. We studied the structure and dynamics of methylguanidium ion at the air/water interface by molecular dynamics simulations employing the Drude polarizable force field. We found out that methylguanidinium accumulate on the interface with a majority adopting tilted conformations. We also demonstrated that methylguanidinium and guanidinium ions have different preference towards the air/water interface. Our results illustrate the importance to explicitly include the electronic polarization effects in modeling interfacial properties.</div><div><br> </div>

scholarly journals Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

2020 ◽  
Author(s):  
Jian Zhu ◽  
Jing Huang
Keyword(s):  
Force Field ◽  
Model Compound ◽  
Side Chain ◽  
Water Interface ◽  
Polarizable Force Field ◽  
Polarization Effects ◽  
Structure And Dynamics ◽  
Arginine Side Chain ◽  
Air Water Interface ◽  
Dynamics Simulations

<div>Methylguanidinium is an important molecular ion which also serves as the model compound for arginine side chain. We studied the structure and dynamics of methylguanidium ion at the air/water interface by molecular dynamics simulations employing the Drude polarizable force field. We found out that methylguanidinium accumulate on the interface with a majority adopting tilted conformations. We also demonstrated that methylguanidinium and guanidinium ions have different preference towards the air/water interface. Our results illustrate the importance to explicitly include the electronic polarization effects in modeling interfacial properties.</div><div><br> </div>

Discrete Fractional Component Monte Carlo Simulation Study of Dilute Nonionic Surfactants at the Air–Water Interface

Langmuir ◽  
2017 ◽  
Vol 33 (38) ◽  
pp. 9793-9802 ◽  
Author(s):  
Brian Yoo ◽  
Eliseo Marin-Rimoldi ◽  
Ryan Gotchy Mullen ◽  
Arben Jusufi ◽  
Edward J. Maginn
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Simulation Study ◽  
Nonionic Surfactants ◽  
Water Interface ◽  
Monte Carlo Simulation Study ◽  
Air Water Interface
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