Interfacial water

membraneAbsorption

Molecular Dynamics simulation of a cell membrane (brown, red, green) surrounded by water (blue).

cellAbsorption

Distribution of energy absorption within a spherical cell upon irradiation with an electromagnetic field.

Proteins, molecules and macromolecular assemblies in water are surrounded by a nanometer-sized hydration layer with properties very different from bulk water. With the ever increasing use of electromagnetic radiation in telecommunication devices the possibility of energy absorption at completely unexpected frequencies by such hydration water needs to be investigated very carefully. Using molecular dynamics computer simulations we discovered such a strong frequency shift at planar model surfaces as well as in cell membranes.

Deeper insight into the above phenomena can be gained by relating the dielectric function to the statistical mechanics and geometrical features of the hydrogen bond network, especially in the vicinity of interfaces.

 

Publications

Spatially-resolved dielectric constant of confined water and its connection to the non-local nature of bulk water
C. Schaaf and S. Gekle
J. Chem. Phys. 145, 084901 (2016) [DOI] [ pdf] [Info]

Selected as featured article and cover

Bulk and interfacial liquid Water as a Transient Network
M. Jahn and S. Gekle
Phys. Rev. E 92, 052130 (2015) [DOI] [ pdf] [Info]

Dielectric Response of the Water Hydration Layer around Spherical Solutes
C. Schaaf and S. Gekle
Phys. Rev. E 92, 032718 (2015) [DOI] [ pdf] [Info]

Wasser in Grenzen
S. Gekle
Physik Journal 11/2015, 29 (2015) [Link] [Info]

Dissecting ion-specific dielectric spectra of sodium-halide solutions into solvation water and ionic contributions
K. F. Rinne, S. Gekle and R. R. Netz
J. Chem. Phys. 141, 214502 (2014) [DOI]

Ion-Specific Solvation Water Dynamics: Single Water versus Collective Water Effects
K. F. Rinne, S. Gekle and R. R. Netz
J. Phys. Chem. A 118, 11667 (2014) [DOI]

Nanometer resolved radio-frequency absorption and heating in biomembrane hydration layers
S. Gekle and R. R. Netz
J. Phys. Chem. B 118, 4963-4969 (2014) [DOI] [ pdf] [Info]

Comment on "Anomalous Dielectric Behavior of Nanoconfined Electrolyte Solutions"
S. Gekle and A. Arnold
Phys. Rev. Lett. 111, 089801 (2013) [DOI] [ pdf]

Anisotropy in the dielectric spectrum of hydration water and its relation to water dynamics
S. Gekle and R. R. Netz
J. Chem. Phys. 137, 104704 (2012) [DOI] [ pdf]

Profile of the Static Permittivity Tensor of Water at Interfaces: Consequences for Capacitance, Hydration Interaction and Ion Adsorption
D. J. Bonthuis, S. Gekle, and R. R. Netz
Langmuir 28, 7679 (2012) [DOI]
Selected as cover illustration

Dielectric Profile of Interfacial Water and its Effect on Double Layer Capacitance
D. J. Bonthuis, S. Gekle, and R. R. Netz
Phys. Rev. Lett. 107, (2011) [DOI]

 

Bachelor and Master Theses

Dielectric Response of the Water Hydration Layer to Electric Fields of Different Geometries
C. Schaaf
MSc thesis (2015)

Liquid Water as a Transient Network
M. Jahn
MSc thesis (2015)

Hydrogen bonds in Biomembranes
M. Tritschel
BSc thesis (2014)

Investigation of the Non-Linear Frequency-Dependent Dielectric Function of Water using Molecular Dynamics Simulations
M. Klement
BSc thesis (2014)

Characterization of the Hydrogen Bond Network and its Influence on the Dielectric Permittivity of Water
M. Jahn
BSc thesis (2013)

Response of the water hydration layer around a spherical solute to an electric field
C. Schaaf
BSc thesis (2013)

University of Bayreuth   -