The relaxed-polar mechanism of locally optimal Cosserat rotations for an idealized nanoindentation and comparison with 3D-EBSD experiments

The rotation ${\rm polar}(F) \in {\rm SO}(3)$ arises as the unique orthogonal factor of the right polar decomposition $F = {\rm polar}(F) \cdot U$ of a given invertible matrix $F \in {\rm GL}^+(3)$. In the context of nonlinear elasticity Grioli (1940) discovered a geometric variational characterization of ${\rm polar}(F)$ as a unique energy-minimizing rotation. In preceding works, we have analyzed a generalization of Grioli's variational approach with weights (material parameters) $\mu > 0$ and $\mu_c \geq 0$ (Grioli: $\mu = \mu_c$). The energy subject to minimization coincides with the Cosserat shear-stretch contribution arising in any geometrically nonlinear, isotropic and quadratic Cosserat continuum model formulated in the deformation gradient field $F := \nabla\varphi: \Omega \to {\rm GL}^+(3)$ and the microrotation field $R: \Omega \to {\rm SO}(3)$. The corresponding set of non-classical energy-minimizing rotations $${\rm rpolar}^\pm_{\mu,\mu_c}(F) := \substack{{\rm argmin}\\ R\,\in\,{\rm SO(3)}} \Big\{ W_{\mu, \mu_c}(R\,;F) := \mu\, || {\rm sym}(R^TF - 1)||^2 + \mu_c\, ||{\rm skew}(R^TF - 1)||^2 \Big\}$$ represents a new relaxed-polar mechanism. Our goal is to motivate this mechanism by presenting it in a relevant setting. To this end, we explicitly construct a deformation mapping $\varphi_{\rm nano}$ which models an idealized nanoindentation and compare the corresponding optimal rotation patterns ${\rm rpolar}^\pm_{1,0}(F_{\rm nano})$ with experimentally obtained 3D-EBSD measurements of the disorientation angle of lattice rotations due to a nanoindentation in solid copper. We observe that the non-classical relaxed-polar mechanism can produce interesting counter-rotations. A possible link between Cosserat theory and finite multiplicative plasticity theory on small scales is also explored.Comment: 28 pages, 11 figure

Describing and Simulating Dynamic Reconfiguration in SystemC Exemplified by a Dedicated 3D Collision Detection Hardware

The ongoing trend towards development of parallel software and the increased flexibility of state-of-the-art programmable logic devices are currently converging in the field of reconfigurable hardware. On the other hand there is the traditional hardware market, with its increasingly short development cycles, which is mainly driven by high-level prototyping of products. To enable the design community to conveniently develop reconfigurable architectures in a short time-to-market, this thesis introduces the library ReChannel, which extends SystemC with advanced language constructs for high level reconfiguration modelling. It combines IP reuse and high-level modelling with reconfiguration. The proposed methodology was tested on a hierarchical FPGA-based 3D collision detection accelerator, is also presented. To enable implementation of such a complex algorithm in FPGA logic it had to be implemented using fixed-point arithmetic. Therefore a special method was derived that enables rounding of the used bounding-volumes without incurring the correctness of the non-intersection reports. This guarantees a correct overall result. A bound on the rounding error was derived that gives a measure of the number of false intersection reports, and thus on the run-time. A triangle and a quadrangle intersection test were implemented as the second</p

GAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictions

Rational drug design featuring explicit solubility considerations can greatly benefit from molecular dynamics simulations, as they allow for the prediction of the Gibbs free energy of solvation and thus relative solubilities. In our previous work (A. Mecklenfeld, G. Raabe. J. Chem. Theory Comput. 13 no. 12 (2017) 6266–6274), we have compared solvation free energy results obtained with the General Amber Force Field (GAFF) and its default restrained electrostatic potential (RESP) partial charges to those obtained by modified implicitly polarized charges (IPolQ-Mod) for an implicit representation of impactful polarization effects. In this work, we have adapted Lennard-Jones parameters for GAFF atom types in combination with IPolQ-Mod to further improve the accuracies of solvation free energy and liquid density predictions. We thereby focus on prominent atom types in common drugs. For the refitting, 357 respectively 384 systems were considered for free energies and densities and validation was performed for 142 free energies and 100 densities of binary mixtures. By the in-depth comparison of simulation results for default GAFF, GAFF with IPolQ-Mod and our new set of parameters, which we label GAFF/IPolQ-Mod+LJ-Fit, we can clearly highlight the improvements of our new model for the description of both relative solubilities and fluid phase behaviour.</p

Intracranial pressure pulse amplitude during changes in head elevation: a new parameter for determining optimum cerebral perfusion pressure?

Objective: During short-term postural changes, the factors determining the amplitude of intracranial pulse pressure (ICPPA) remain constant, except for cerebrovascular resistance (CVR). Therefore, it may be possible to draw conclusions from the ICPPA onto the cerebrovascular resistance (CVR) and thus the relative change in cerebral perfusion pressure (CPP). Methods: Age, sex, disease, Glasgow Coma Scale score, placement of ventricular drain, blood gas analysis, and parameters of airway management were prospectively recorded in 40 patients. The changes in intracranial pressure (ICP), CPP, mean arterial pressure (MAP), and ICPPA at head elevations of 0°, 30°, and 60° were measured and analyzed online. Status of cerebrovascular autoregulation was checked using the pressure-reactivity index (PRx). Results: Altogether 36 subjects fulfilled the study conditions. Three patients had positive PRx indicating disturbed autoregulation and were excluded. Thus, 33 were left for analysis (18 females and 15 males). All of them were sedated and mechanically ventilated with Glasgow Coma scores ranging from 3-8. During change in head elevation from 0° to 60°, we found a significant (p < 0.05) improvement of the ICP, an increase of the ICCPA, a reduction of the MAP, and a decrease in the CPP. Increasing ICPPA was linked to decreasing CPP (0° to 60°, r = −0.42, p < 0.05). Conclusions: Head elevation is an important part of the ICP and CPP therapy in neurointensive care. When searching for the patient-specific optimum upper body position, ICPPA may provide additional information. Providing that the cerebral autoregulation is intact, the lowest ICPPA of a patient corresponds to the individual upper body position with the highest CP

Target-specific glioma therapy in an immunocompetent mouse model : meeting abstract

Objective: Establishment of an immunocompetent mouse model representing the typical progressive stages observed in malignant human gliomas for the in vivo evaluation of novel target-specific regimens. Methods: Isolated clones from tumours that arose spontaneously in GFAP-v-src transgenic mice were used to develop a transplantable brain tumour model in syngeneic B6C3F1 mice. STAT3 protein was knocked down by infection of tumour cells with replication-defective lentivirus encoding STAT3-siRNA. Apoptosis is designed to be induced by soluble recombinant TRAIL + chemical Bcl-2/Bcl-xL inhibitors. Results: Striatal implantation of 105 mouse tumour cells resulted in the robust development of microscopically (2 – 3 mm) infiltrating malignant gliomas. Immunohistochemically, the gliomas displayed the astroglial marker GFAP and the oncogenic form of STAT3 (Tyr-705-phosphorylated) which is found in many malignancies including gliomas. Phosphorylated STAT3 was particularly prominent in the nucleus but was also found at the plasma membrane of peripherally infiltrating glioma cells. To evaluate the role of STAT3 in tumour progression, we stably expressed siRNA against STAT3 in several murine glioma cell lines. The effect of STAT3 depletion on proliferation, invasion and survival will be first assessed in vitro and subsequently after transplantation in vivo. Upstream and downstream components of the STAT3 signalling pathway as well as possible non-specific side effects of STAT3-siRNA expression after lentiviral infection will be examined, too. Conclusions: Its high rate of engraftment, its similarity to the malignant glioma of origin, and its rapid locally invasive growth should make this murine model useful in testing novel therapies for malignant gliomas