A conformational study of N-acetyl glucosamine derivatives utilizing residual dipolar couplings

The conformational analyses of six non-rigid N-acetyl glucosamine (NAG) derivatives employing residual dipolar couplings (RDCs) and NOEs together with molecular dynamics (MD) simulations are presented. Due to internal dynamics we had to consider different conformer ratios existing in solution. The good quality of the correlation between theoretically and experimentally obtained RDCs show the correctness of the calculated conformers even if the ratios derived from the MD simulations do not exactly meet the experimental data. If possible, the results were compared to former published data and commented.     

Quantitative and qualitative assessment of articular cartilage in the goat knee with magnetization transfer imaging

We investigated the role of collagen in the magnetization transfer (MT) effect in contrast to other macromolecules. By means of phantoms made of collagen, chondroitin sulfate (CS) and albumin, MR parameters have been optimized in order to reduce the acquisition time and improve the sensitivity, as well as to minimize the contributions from CS and albumin to the MT induced signal attenuation. The same method was used to study cartilage ex vivo (bovine articular and nasal cartilage plugs) and in vivo (goat knee femoral chondyle). In phantom samples, the MT signal attenuation depended on the collagen concentration while contributions from the other macromolecules were found to be minimal. In average, analysis of MT images revealed a 25%, 35% and 30% signal attenuation in 10% w/v type I collagen gels, cartilage plugs, and cartilage from the weight-bearing areas of the goat knee, respectively. Biochemical data revealed that treatment of cartilage plugs with bacterial collagenase led to collagen depletion and correspondingly to a decrease of the MT response. In contrast, trypsin-induced proteoglycan loss in cartilage plugs did not alter the MT effect. A significant correlation was observed between the collagen content in these plugs and their respective MT ratios and the rate constant k for the exchange process bound versus free water. Finally, data obtained from in vivo MT measurement of the goat knee demonstrated that intra-articular injection of papain might not only cause degradation of proteoglycans but also a change in collagen integrity in a dose-dependent manner. We conclude that in vivo measurement of MT ratios gives quantitative and qualitative information on the collagen status and may be applied for the routine evaluation of normal and abnormal articular cartilage.     

Lack of self-averaging in neutral evolution of proteins

We simulate neutral evolution of proteins imposing conservation of the thermodynamic stability of the native state in the framework of an effective model of folding thermodynamics. This procedure generates evolutionary trajectories in sequence space which share two universal features for all of the examined proteins. First, the number of neutral mutations fluctuates broadly from one sequence to another, leading to a non-Poissonian substitution process. Second, the number of neutral mutations displays strong correlations along the trajectory, thus causing the breakdown of self-averaging of the resulting evolutionary substitution process.     

Dislocation theory as a 3‐dimensional translation gauge theory

We consider the static elastoplastic theory of dislocations in an elastoplastic material. We use a Yang‐Mills type Lagrangian (the teleparallel equivalent of Hilbert‐Einstein Lagrangian) and some Lagrangians with anisotropic constitutive laws. The translational part of the generalized affine connection is utilized to describe the theory of elastoplasticity in the framework of a translation gauge theory. We obtain a system of Yang‐Mills field equations which express the balance of force and moment.     

The gauge theory of dislocations: conservation and balance laws

We derive conservation and balance laws for the translational gauge theory of dislocations by applying Noether's theorem. We present an improved translational gauge theory of dislocations including the dislocation density tensor and the dislocation current tensor. The invariance of the variational principle under the continuous group of transformations is studied. Through Lie's infinitesimal invariance criterion we obtain conserved translational and rotational currents for the total Lagrangian made up of an elastic and dislocation part. We calculate the broken scaling current. Looking only on one part of the whole system, the conservation laws are changed into balance laws. Because of the lack of translational, rotational and dilatation invariance for each part, a configurational force, moment and power appears. The corresponding J , L and M integrals are obtained. Only isotropic and homogeneous materials are considered and we restrict ourselves to a linear theory. We choose constitutive laws for the most general linear form of material isotropy. Also we give the conservation and balance laws corresponding to the gauge symmetry and the addition of solutions. From the addition of solutions we derive a reciprocity theorem for the gauge theory of dislocations. Also, we derive the conservation laws for stress-free states of dislocations.     

Modelling temperature and concentration dependent solid/liquid interfacial energies

Models for the prediction of the solid/liquid interfacial energy in pure substances and binary alloys, respectively, are reviewed and extended regarding the temperature and concentration dependence of the required thermodynamic entities. A CALPHAD-type thermodynamic database is used to introduce temperature and concentration dependent melting enthalpies and entropies for multicomponent alloys in the temperature range between liquidus and solidus. Several suitable models are extended and employed to calculate the temperature and concentration dependent interfacial energy for Al–FCC with their respective liquids and compared with experimental data.     

Numerical study of a stochastic particle algorithm solving a multidimensional population balance model for high shear granulation

This paper is concerned with computational aspects of a multidimensional population balance model of a wet granulation process. Wet granulation is a manufacturing method to form composite particles, granules, from small particles and binders. A detailed numerical study of a stochastic particle algorithm for the solution of a five-dimensional population balance model for wet granulation is presented. Each particle consists of two types of solids (containing pores) and of external and internal liquid (located in the pores). Several transformations of particles are considered, including coalescence, compaction and breakage. A convergence study is performed with respect to the parameter that determines the number of numerical particles. Averaged properties of the system are computed. In addition, the ensemble is subdivided into practically relevant size classes and analysed with respect to the amount of mass and the particle porosity in each class. These results illustrate the importance of the multidimensional approach. Finally, the kinetic equation corresponding to the stochastic model is discussed.     

Experimental-based material parameter identification of oocytes

In comparison to other eukaryotic cells, mammalian oocytes are characterised by a relative high diameter allowing in turn a straightforward micromechanical testing to study their mechanical properties. The structure of mammalian oocytes is characterised by the so-called zona pellucida (ZP), a thick glycoprotein layer, surrounding the cells interior, the ooplasm. In contrast to other cells, where the load is mainly carried by inner cell structures, in case of oocytes a huge amount of external loads is carried by the ZP. Aim of this work is the determination of the mechanical properties of oocytes. Therefore, a micromechanical setup has been developed and installed on a microscope. Beside the determination of the force-strain relation during loading, the deformation of the oocytes has been recorded optically, too. Both, the force-strain curves and the optical recordings build the basis for a proper parameter identification technique based on the inverse finite element method. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Port-Hamiltonian representation for pdes with second-order derivatives in the energy density

In this contribution we consider a port-Hamiltonian setting for partial differential equations. A crucial property of this system class is the property to be able to link a power balance relation to the structure of the equations. However, one has to take into account also the effects of energy flows via the boundary. This is straightforward when the Hamiltonian depends on derivative variables of first order, e.g. by using integration by parts. If second-order derivatives appear then integration by parts cannot be used without due care, thus we suggest an approach by using the so-called Cartan-form. We visualize the derivation of a power balance relation by using the Kirchhoff plate as an example. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Non-quadratic defect energy: A comparison of gradient plasticity simulations to discrete dislocation dynamics results

A small-deformation strain gradient plasticity (GP) model for single-crystals has been proposed in [1], including a grain boundary (GB) yield condition without hardening. It has been extended by a hardening term for the GBs after a comparison to discrete dislocation dynamics (DDD) results in [2]. Differences between the strain gradients of the GP results and the DDD results motivate the consideration of a non-quadratic defect energy [3] in the GP model. It is shown that the gradients in the GP model can be improved using an exponent different from two. Remaining discrepancies in the strain profiles, compared to the DDD results, are attributed to the neglect of the individual gradients of plastic slip and due to the lack of a mechanism for the misorientation-dependent elastic interactions of dislocations across GBs [4] in the GP model. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)