Equilibrium Structure and Dynamics of (2R,3R)-(+)-bis(decyloxy)succinic Acid at the Air−Water Interface

Langmuir ◽  
2008 ◽  
Vol 24 (3) ◽  
pp. 758-766 ◽  
Author(s):  
B. Vijai Shankar ◽  
Archita Patnaik
Keyword(s):  
Succinic Acid ◽  
Equilibrium Structure ◽  
Water Interface ◽  
Structure And Dynamics ◽  
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 Time-dependent vibrational sum-frequency generation spectroscopy of the air-water interface

2019 ◽  
Vol 2 (1) ◽  
Author(s):  
Deepak Ojha ◽  
Naveen Kumar Kaliannan ◽  
Thomas D. Kühne
Keyword(s):  
Sum Frequency Generation ◽  
Time Dependent ◽  
Water Molecules ◽  
Water Interface ◽  
Sum Frequency ◽  
Generation Spectrum ◽  
Structure And Dynamics ◽  
Sum Frequency Generation Spectroscopy ◽  
Air Water Interface ◽  
Frequency Generation

Abstract Vibrational sum-frequency generation spectroscopy is a powerful method to study the microscopic structure and dynamics of interfacial systems. Here we demonstrate a simple computational approach to calculate the time-dependent, frequency-resolved vibrational sum-frequency generation spectrum (TD-vSFG) of the air-water interface. Using this approach, we show that at the air-water interface, the transition of water molecules with bonded OH modes to free OH modes occurs at a time scale of $$\sim$$ ~ 3 ps, whereas water molecules with free OH modes rapidly make a transition to a hydrogen-bonded state within $$\sim$$ ~ 2 ps. Furthermore, we also elucidate the origin of the observed differential dynamics based on the time-dependent evolution of water molecules in the different local solvent environments.

Structure and dynamics of egg white ovalbumin adsorbed at the air/water interface

2003 ◽  
Vol 32 (6) ◽  
pp. 553-562 ◽  
Author(s):  
Elena V. Kudryashova ◽  
Marcel B. J. Meinders ◽  
Antonie J. W. G. Visser ◽  
Arie van Hoek ◽  
Harmen H. J. de Jongh
Keyword(s):  
Egg White ◽  
Water Interface ◽  
Structure And Dynamics ◽  
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 Photoswitching the mechanical properties in Langmuir layers of semifluorinated alkyl-azobenzenes at the air–water interface

2015 ◽  
Vol 17 (43) ◽  
pp. 28844-28852 ◽  
Author(s):  
Antigoni Theodoratou ◽  
Ulrich Jonas ◽  
Benoit Loppinet ◽  
Thomas Geue ◽  
René Stangenberg ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Light Stimulus ◽  
Fluid Interfaces ◽  
Water Interface ◽  
Structure And Dynamics ◽  
Air Water Interface

Manipulation of the structure and dynamics of semifluorinated alkyl-azobenzene layers at the air–water interface by an external light stimulus suggests ways of tailoring responsive fluid interfaces.

scholarly journals Domain size polydispersity effects on the structural and dynamical properties in lipid monolayers with phase coexistence

Soft Matter ◽  
2018 ◽  
Vol 14 (10) ◽  
pp. 1870-1878
Author(s):  
Elena Rufeil-Fiori ◽  
Adolfo J. Banchio
Keyword(s):  
Brownian Dynamics ◽  
Domain Size ◽  
Dynamics Simulation ◽  
Lipid Monolayers ◽  
Water Interface ◽  
Lipid Domains ◽  
Brownian Dynamics Simulation ◽  
Structure And Dynamics ◽  
Air Water Interface ◽  
Dynamical Properties

Brownian dynamics simulation reveals that size polydispersity of lipid domains at the air–water interface strongly affects the structure and dynamics of the monolayer.

Sampling and analysis of the air-water interface with SEM and EDS of microlayers

1989 ◽  
Vol 47 ◽  
pp. 1004-1005
Author(s):  
Randall W. Smith ◽  
John Dash
Keyword(s):  
Heavy Metals ◽  
Surface Microlayer ◽  
Surface Films ◽  
Water Interface ◽  
Physical Processes ◽  
Infrared Spectroscopic Analysis ◽  
Eds Analysis ◽  
Air Water Interface ◽  
Significant Area ◽  
Bulk Chemical

The structure of the air-water interface forms a boundary layer that involves biological ,chemical geological and physical processes in its formation. Freshwater and sea surface microlayers form at the air-water interface and include a diverse assemblage of organic matter, detritus, microorganisms, plankton and heavy metals. The sampling of microlayers and the examination of components is presently a significant area of study because of the input of anthropogenic materials and their accumulation at the air-water interface. The neustonic organisms present in this environment may be sensitive to the toxic components of these inputs. Hardy reports that over 20 different methods have been developed for sampling of microlayers, primarily for bulk chemical analysis. We report here the examination of microlayer films for the documentation of structure and composition.Baier and Gucinski reported the use of Langmuir-Blogett films obtained on germanium prisms for infrared spectroscopic analysis (IR-ATR) of components. The sampling of microlayers has been done by collecting fi1ms on glass plates and teflon drums, We found that microlayers could be collected on 11 mm glass cover slips by pulling a Langmuir-Blogett film from a surface microlayer. Comparative collections were made on methylcel1ulose filter pads. The films could be air-dried or preserved in Lugol's Iodine Several slicks or surface films were sampled in September, 1987 in Chesapeake Bay, Maryland and in August, 1988 in Sequim Bay, Washington, For glass coverslips the films were air-dried, mounted on SEM pegs, ringed with colloidal silver, and sputter coated with Au-Pd, The Langmuir-Blogett film technique maintained the structure of the microlayer intact for examination, SEM observation and EDS analysis were then used to determine organisms and relative concentrations of heavy metals, using a Link AN 10000 EDS system with an ISI SS40 SEM unit. Typical heavy microlayer films are shown in Figure 3.

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