Indentation and self-healing mechanisms of a self-assembled monolayer:a combined experimental and modeling study

A combination of in situ vibrational sum-frequency generation (SFG) spectroscopy and molecular-dynamics (MD) simulations has allowed us to study the effects of indentation of self-assembled octadecylphosphonic acid (ODPA) monolayers on α-Al2O3(0001). Stress-induced changes in the vibrational signatures of C–H stretching vibrations in SFG spectra and the results of MD simulations provide clear evidence for an increase in gauche-defect density in the monolayer as a response to indentation. A stress-dependent analysis indicates that the defect density reaches saturation at approximately 155 MPa. After stress is released, the MD simulations show an almost instantaneous healing of pressure-induced defects in good agreement with experimental results. The lateral extent of the contact areas was studied with colocalized SFG spectroscopy and compared to theoretical predictions for pressure gradients from Hertzian contact theory. SFG experiments reveal a gradual increase in gauche-defect density with pressure before saturation close to the contact center. Furthermore, our MD simulations show a spatial anisotropy of pressure-induced effects within ODPA domains: molecules tilted in the direction of the pressure gradient increase in tilt angle while those on the opposite side form gauche-defects

Development of Simplified Models of Regional Groundwater and Surface Water Flow Processes based on Computational Experiments with Comprehensive Models

The development of complex decision support model systems for the analysis of regional water policies for regions with intense socio-economic development affecting and being affected by the water resources system is of increasing importance. One of the most illustrative examples are regions with open-pit lignite mining. Such model systems have to be based on appropriate submodels, e.g. for water quantity processes. The paper describes submodels for groundwater and surface water flow with special regard to open-pit lignite mining regions. Starting with a problem definition in Section 2 the methodological background is given. The state-of-the-art of comprehensive models of regional water flow processes based on groundwater flow models and of stochastic long-term management modeling are described in details. Section 3 gives the methodological approach for model reduction. The application of this approach is illustrated in Section 4 for the modeling of mine drainage and groundwater tables, for the modeling of remaining pit management and of groundwater-surface water interactions. In the appendix computer programs of some submodels are given being suitable for a more general application

Translational and rotational diffusion coefficients in nanofluids from polarized dynamic light scattering

Nanofluids representing nanometer-sized solid particles dispersed in liquids are of interest in many fields of process and energy engineering, e.g., heat transfer, catalysis, and the design of functionalized materials [1]. The physical, chemical, optical, and electronic properties of nanofluids are strongly driven by the size, shape, surface potential, and concentration of the nanoparticles. For the analysis of diffusive processes in nanofluids allowing access to, e.g., particle size and its distribution, dynamic light scattering (DLS) is the state-of-the-art technique. It is based on the analysis of microscopic fluctuations originating from the random thermal movement of particles in the continuous liquid phase at macroscopic thermodynamic equilibrium. For anisotropic particles or particle aggregates, besides translational diffusion also rotational diffusion occurs. To obtain the sum of the orientation-averaged translational (DT) and rotational (DR) diffusivities by depolarized DLS [2], a homodyne detection scheme is usually applied which can hardly be fulfilled in the experimental realization. Furthermore, the experiments are restricted to limited ranges for temperature, particle concentration, and viscosity

The North Wyke Farm Platform: A New UK National Capability for Research into Sustainability of Agricultural Temperate Grassland Management

The North Wyke Farm Platform is a new UK National Capability that will enable studies that can be closely monitored and controlled under different land-use options at the farm-scale. As a Biotechnology and Biological Sciences Research Council-funded National Capability, the Farm Platform provides centralised scientific facilities including core data (field and water chemistry, water flow rates, greenhouse gas emissions from soils, livestock and agronomic data, and farm management records). Access to the Farm Platform for experimental work or to data will be available to other research users and collaborators. This shared approach will enhance the depth and breadth of information gained for the benefit of the wider community