|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM230354327 |
| 003 |
DE-627 |
| 005 |
20231224084228.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231224s2013 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1021/la4021355
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0767.xml
|
| 035 |
|
|
|a (DE-627)NLM230354327
|
| 035 |
|
|
|a (NLM)23980615
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Beierlein, Frank R
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Molecular dynamics simulations of liquid phase interfaces
|b understanding the structure of the glycerol/water-dodecane system
|
| 264 |
|
1 |
|c 2013
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 18.04.2014
|
| 500 |
|
|
|a Date Revised 25.09.2013
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a Modern spectroscopic techniques such as time-resolved second-harmonic-generation spectroscopy allow molecules to be examined selectively directly at phase interfaces. Two-phase systems formed by glycerol/water and alkane layers have previously been studied by time-resolved second-harmonic-generation spectroscopic measurements. In this molecular dynamics study, a triphenylmethane dye was inserted at the glycerol/water-alkane interface and was used as a probe for local properties such as viscosity. We now show how extensive simulations over a wide range of concentrations can be used to obtain a detailed view of the molecular structure at the glycerol/water-alkane interface. Glycerol is accumulated in a double layer adjacent to the alkane interface, which results in increased viscosity of the glycerol/water phase in the direct vicinity of the interface. We also show that conformational ensembles created by classical molecular-dynamics simulations can serve as input for QM/MM calculations, yielding further information such as transition dipoles, which can be compared with spectroscopic measurements
|
| 650 |
|
4 |
|a Journal Article
|
| 700 |
1 |
|
|a Krause, Andreas M
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Jäger, Christof M
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Fita, Piotr
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Vauthey, Eric
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Clark, Timothy
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 29(2013), 38 vom: 24. Sept., Seite 11898-907
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
|
| 773 |
1 |
8 |
|g volume:29
|g year:2013
|g number:38
|g day:24
|g month:09
|g pages:11898-907
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1021/la4021355
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_22
|
| 912 |
|
|
|a GBV_ILN_350
|
| 912 |
|
|
|a GBV_ILN_721
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 29
|j 2013
|e 38
|b 24
|c 09
|h 11898-907
|