Optimal finite-time processes in stochastic thermodynamics

For a small system like a colloidal particle or a single biomolecule embedded in a heat bath, the optimal protocol of an external control parameter minimizes the mean work required to drive the system from one given equilibrium state to another in a finite time. In general, this optimal protocol obeys an integro-differential equation. Explicit solutions both for a moving laser trap and a time-dependent strength of such a trap show finite jumps of the optimal protocol to be typical both at the beginning and at the end of the process.     

Band-dominated operators on metric measure spaces

We generalise the notion of band-dominated operators originally introduced for the space ℓ_p(ℤⁿ) to the setup of metric measure spaces and show various algebraic properties of this space of operators. (© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Effects of Periodic Excitation on the Flow Around a D-Shaped Cylinder at Low Reynolds Numbers

The baseline and forced flow around a bluff body with semi-elliptical D-shape was investigated by solving the 2D Navier–Stokes equations at low Reynolds numbers. A D-shape rather than the canonic circular-cylinder was selected due to the fixed separation points in the latter, enabling to study a pure wake rather than boundary-layer control. The correlation between Strouhal and Reynolds numbers, the mean drag, the lift and drag oscillations vs. the Reynolds number and wake structure were investigated and compared to experimental and numerical data. Effects of open-loop forcing, resulting from the influence of zero-mass-flux actuators located at the fixed separation points, were studied at a Reynolds number of 150. Fluidic rather than body motion or volume forcing was selected due to applicability considerations. The motivation for the study was to quantify the changes in the flow field features, as captured by Proper Orthogonal Decomposition (POD) analysis, due to open-loop forcing, inside and outside the “lock-in” regime. This is done in order to evaluate the suitability of low-order-models based on POD modes of this changing flow field, for future feed-back flow control studies. The evolution of the natural and the excited vortices in the Kármán wake were also investigated. The formation and convection regions of the vortex evolution were documented. It was found that the forcing causes an earlier detachment of the vortices from the boundary-layers, but does not affect their circulation or convection speeds. The results of the POD analysis of the near-wake flow show that the influence of the bluff body shape (“D”-shaped versus circular cylinder) on the baseline POD wake modes is small. It was found that the eigenfunctions (mode-shapes) of the POD velocity modes are less sensitive to slot excitation than the vorticity modes. As a result of the open-loop excitation, two types of mode-shape-change were observed: a mode can be exchanged with a lower-energy mode or shifted to a low energy level. In the latter case, the most energetic mode becomes the “actuator” mode. The evolution of one-slot excitation on still fluid (“Synthetic jet”) was studied and compared to published data and to “actuator” modes with external flow present. Based on the current findings, it is hypothesized that the cross-flow velocity POD modes are suitable for feedback control of wake flow using periodic excitation, due to their low sensitivity to the excitation as compared to the streamwise velocity or vorticity modes.     

High-pressure in situ 129Xe NMR spectroscopy and computer simulations of breathing transitions in the metal-organic framework Ni2(2,6-ndc)2(dabco) (DUT-8(Ni))

Recently, we have described the metal-organic framework Ni(2)(2,6-ndc)(2)(dabco), denoted as DUT-8(Ni) (1) (DUT = Dresden University of Technology, 2,6-ndc = 2,6-naphthalenedicarboxylate, dabco = 1,4-diazabicyclo[2.2.2]octane). Upon adsorption of molecules such as nitrogen and xenon, this material exhibits a pronounced gate-pressure effect which is accompanied by a large change of the specific volume. Here, we describe the use of high-pressure in situ (129)Xe NMR spectroscopy, i.e., the NMR spectroscopic measurements of xenon adsorption/desorption isotherms and isobars, to characterize this effect. It appears that the pore system of DUT-8(Ni) takes up xenon until a liquid-like state is reached. Deeper insight into the interactions between the host DUT-8(Ni) and the guest atom xenon is gained from ab initio molecular dynamics (MD) simulations. van der Waals interactions are included for the first time in these calculations on a metal-organic framework compound. MD simulations allow the identification of preferred adsorption sites for xenon as well as insight into the breathing effect at a molecular scale. Grand canonical Monte Carlo (GCMC) simulations have been performed in order to simulate adsorption isotherms. Furthermore, the favorable influence of a sample pretreatment using solvent exchange and drying with supercritical CO(2) as well as the influence of repeated pore opening/closure processes, i.e., the "aging behavior" of the compound, can be visualized by (129)Xe NMR spectroscopy.     

Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams

The physisorption of molecular hydrogen in model carbon foams has been investigated from 50 K to room temperature. The study is carried out within the framework of the density functional theory for quantum liquids at finite temperatures. Calculations are performed in the grand canonical ensemble, i.e., the adsorbed fluid is assumed to be in equilibrium with an external gas of hydrogen molecules with concentrations ranging from 8×10(-4) kg m(-3) to n=71 kg m(-3). It is shown that, while strong zero-point energy effects are present even at room temperature, the adsorption isotherms exhibit only a weak dependence on the explicit incorporation of the bosonic exchange symmetry of hydrogen molecules. The increase of the average particle density prevents the deviations from the Maxwell-Boltzmann statistics to become noticeable if the system is cooled down. The volumetric storage capacity of these materials at low temperatures is about one half of the U. S. Department of Energy goal, while the gravimetric capacity is still far from the standards required by mobile applications. The relation between the microscopic structure of the hydrogen fluid and the calculated adsorption properties is also addressed.     

Conical surface structures on model thin-film electrodes and tape-cast electrode materials for lithium-ion batteries

A computationally-effective approach for calculating the electromechanical behavior of SWNTs and MWNTs of the dimensions used in nano-electronic devices has been developed. It is a mixed finite element–tight-binding code carefully designed to realize significant time saving in calculating deformation-induced changes in electrical transport properties of the nanotubes. The effect of the MWNT diameter and chirality on the conductance after mechanical deformation was investigated. In case of torsional deformation, results revealed the conductance of MWNTs to depend strongly on the diameter, since bigger MWNTs reach the buckling load under torsion much earlier, their electrical conductivity changes more easily than in small diameter ones. For the same outer diameter, zigzag MWNTs are more sensitive to twisting than armchair MWNTs since the hexagonal cells are oriented in such a way that they oppose less resistance to the buckling deformations due to torsion. Thus small diameter armchair MWNTs should work better if used as conductors, while big diameter zigzag MWNTs are more suitable for building sensors.     

Air-lubrication of magnetic disk sliders

Steady-state and dynamic flying of a self-acting magnetic disk slider over a hard disk are considered. Some tasks for computations are formulated and the possibilities of developed numerical codes are illustrated. Numerical results of dynamic flying over a disk surface with an obstacle are in agreement with experimental data.     

Zur Thermochemie und Struktur von Berylliumchlorid

Thermochemistry and Structure of Beryllium Chloride BeCl₂ is dimorphous, with a transition point at 405°C. The transition enthalpy and transition entropy have been determined by solution calorimetry: Δ_UH° = 2.9 kJmol^?1 and Δ_US° = 9.7 JK^?1mol^?1. The previously known SiS₂-type structure of BeCl₂ is that of the high temperature phase. The structure of the phase stable at room temperature has been determined from single crystal data. a = 1 062.4(6) pm, c = 1 804(2) pm, I4₁/acd, Z = 32, R = 0.038 (Mg(NH₂)₂-type). The structure consists of P₄O₁₀-like [Be₄Cl₆Cl_4/2]-units, connected by their terminal anions.     

Relaxation of spin polarized 3He by magnetized ferromagnetic contaminants

In the first in a series of three papers on wall relaxation of spin polarized ³He we have reported on a breakdown of relaxation times which is observed after exposing the ³He containing glass cells to a strong magnetizing field. In this third paper we give a quantitative analysis of this phenomenon, based on magnetic signal detection by means of SQUIDs, on the pressure dependence of relaxation times in magnetized cells, as well as on Monte Carlo simulations of ³He-relaxation in a macroscopic dipole field. Our analysis allows to identify the contaminants as being aggregates of dust-like Fe₃O₄ particles (magnetite) with a radius R ? 10 mR \approx 10~\mu m and a remanent magnetic moment of the order of m ≈O(10 ^-10 ^{-10}~ A m²). The particles are located at or close to the inner glass surface.     

Polymorphism in ferroic functional elements

The present study describes an approach for the scale-bridging modeling of ferroic materials as functional elements in micro- and nanoelectronic devices. Ferroic materials are characterized by temperature-dependent complex ordering phenomena of the internal magnetic, electronic, and structural degrees of freedom with several involved length and time scales. Hence, the modelling of such compounds is not straightforward, but relies on a combination of electronic-structure-based methods like ab-initio and density-functional schemes with classical particle-based approaches given by Monte-Carlo simulations with Ising, lattice-gas, or Heisenberg Hamiltonians, which incorporate material-specific parameters both from theory and experiment. The interplay of those methods is demonstrated for device concepts based on electroceramic materials like ferroelectrics and multiferroics, whose functionality is closely related with their propensity towards structural and magnetic polymorphism. In the present case, such scale-bridging techniques are employed to aid the development of an organic field effect transistor on a ferroelectric substrate generated by the self-assembly of field-sensitive molecules on the surfaces of ferroic oxides. Electronic-structure-based methods yield the microscopic properties of the oxide, the surface, the molecules, and the respective interactions. They are combined with classical particle-based methods on a scale-hopping basis. This combination allows to study the morphology evolution during the self-assembly of larger adsorbate arrays on the (defective) oxide surface and to investigate the interplay of low-temperature magnetic ordering phenomena with the ferroelectric functionality at higher temperatures in multiferroic oxides like the hexagonal manganites. The combination of density-functional data with classical continuum modelling also yielded a model Hamiltonian for the quick determination of the properties of a gate structure based on bio-functionalized carbon nanotubes.