TY  - JOUR
A1  - Konrad-Schmolke, Matthias
A1  - Halama, Ralf
T1  - Combined thermodynamic-geochemical modeling in metamorphic geology: Boron as tracer of fluid-rock interaction
JF  - Lithos : an international journal of mineralogy, petrology, and geochemistry
N2  - Quantitative geochemical modeling is today applied in a variety of geological environments from the petrogenesis of igneous rocks to radioactive waste disposal. In addition, the development of thermodynamic databases and computer programs to calculate equilibrium phase diagrams has greatly advanced our ability to model geodynamic processes. Combined with experimental data on elemental partitioning and isotopic fractionation, thermodynamic forward modeling unfolds enormous capacities that are far from exhausted.
 In metamorphic petrology the combination of thermodynamic and trace element forward modeling can be used to study and to quantify processes at spatial scales from mu m to km. The thermodynamic forward models utilize Gibbs energy minimization to quantify mineralogical changes along a reaction path of a chemically open fluid/rock system. These results are combined with mass balanced trace element calculations to determine the trace element distribution between rock and melt/fluid during the metamorphic evolution. Thus, effects of mineral reactions, fluid-rock interaction and element transport in metamorphic rocks on the trace element and isotopic composition of minerals, rocks and percolating fluids or melts can be predicted.
 Here we illustrate the capacities of combined thermodynamic-geochemical modeling based on two examples relevant to mass transfer during metamorphism. The first example focuses on fluid-rock interaction in and around a blueschist-facies shear zone in felsic gneisses, where fluid-induced mineral reactions and their effects on boron (B) concentrations and isotopic compositions in white mica are modeled. In the second example, fluid release from a subducted slab, the associated transport of B as well as variations in B concentrations and isotopic compositions in liberated fluids and residual rocks are modeled. We compare the modeled results of both examples to geochemical data of natural minerals and rocks and demonstrate that the combination of thermodynamic and geochemical models enables quantification of metamorphic processes and insights into element cycling that would have been unattainable if only one model approach was chosen. (C) 2014 Elsevier B.V. All rights reserved.
KW  - Thermodynamic-geochemical modeling
KW  - Fluid-rock interaction
KW  - Subduction
KW  - Dehydration
KW  - Boron isotopes
Y1  - 2014
U6  - https://doi.org/10.1016/j.lithos.2014.09.021
SN  - 0024-4937
SN  - 1872-6143
VL  - 208
SP  - 393
EP  - 414
PB  - Elsevier
CY  - Amsterdam
ER  - 
TY  - JOUR
A1  - Zhong, Qi
A1  - Metwalli, Ezzeldin
A1  - Rawolle, Monika
A1  - Kaune, Gunar
A1  - Bivigou Koumba, Achille Mayelle
A1  - Laschewsky, Andre
A1  - Papadakis, Christine M.
A1  - Cubitt, Robert
A1  - Wang, Jiping
A1  - Müller-Buschbaum, Peter
T1  - Vacuum induced dehydration of swollen poly(methoxy diethylene glycol acrylate) and polystyrene-block-poly(methoxy diethylene glycol acrylate)-block-polystyrene films probed by in-situ neutron reflectivity
JF  - Polymer : the international journal for the science and technology of polymers
N2  - The isothermal vacuum-induced dehydration of thin films made of poly(methoxy diethylene glycol acrylate) (PMDEGA), which were swollen under ambient conditions, is studied. The dehydration behavior of the homopolymer film as well as of a nanostructured film of the amphiphilic triblock copolymer polystyrene-block-poly(methoxy diethylene glycol acrylate)-block-polystyrene, abbreviated as PS-b-PMDEGA-b-PS, are probed, and compared to the thermally induced dehydration behavior of such thin thermo-responsive films when they pass through their LCST-type coil-to globule collapse transition. The dehydration kinetics is followed by in-situ neutron reflectivity measurements. Contrast results from the use of deuterated water. Water content and film thickness are significantly reduced during the process, which can be explained by Schott second order kinetics theory for both films. The water content of the dehydrated equilibrium state from this model is very close to the residual water content obtained from the final static measurements, indicating that residual water still remains in the film even after prolonged exposure to the vacuum. In the PS-b-PMDEGA-b-PS film that shows micro-phase separation, the hydrophobic PS domains modify the dehydration process by hindering the water removal, and thus retarding dehydration by about 30%. Whereas residual water remains tightly bound in the PMDEGA domains, water is completely removed from the PS domains of the block copolymer film. (C) 2017 Elsevier Ltd. All rights reserved.
KW  - Dehydration
KW  - Vacuum drying
KW  - In-situ neutron reflectivity
Y1  - 2017
U6  - https://doi.org/10.1016/j.polymer.2017.07.066
SN  - 0032-3861
SN  - 1873-2291
VL  - 124
SP  - 263
EP  - 273
PB  - Elsevier
CY  - Oxford
ER  -