Testing the transferability of a coarse-grained model to intrinsically disordered proteins

The intermediate-resolution coarse-grained protein model PLUM [T. Bereau and M. Deserno, J. Chem. Phys., 2009, 130, 235106] is used to simulate small systems of intrinsically disordered proteins involved in biomineralisation. With minor adjustments to reduce bias toward stable secondary structure, the model generates conformational ensembles conforming to structural predictions from atomistic simulation. Without additional structural information as input, the model distinguishes regions of the chain by predicted degree of disorder, manifestation of structure, and involvement in chain dimerisation. The model is also able to distinguish dimerisation behaviour between one intrinsically disordered peptide and a closely related mutant. We contrast this against the poor ability of PLUM to model the S1 quartz-binding peptide.

Necking and failure at low strains in a coarse-grained wrought Mg alloy

Tensile testing of rolled AZ31 alloy with a mean grain size of 80 μm reveals localization and failure prior to diffuse necking. Optical microscopy reveals that failure is caused by voids that have formed within twins. A simple localization criterion is proposed that captures the role of grain size in the effect. Such early failure is only predicted for coarse grain sizes, in line with observation.

A coarse-grained parallel genetic algorithm employing cluster analysis for multi-modal numerical optimisation

This paper describes a technique for improving the performance of parallel genetic algorithms on multi-modal numerical optimisation problems. It employs a cluster analysis algorithm to identify regions of the search space in which more than one sub-population is sampling. Overlapping clusters are merged in one sub-population whilst a simple derating function is applied to samples in all other sub-populations to discourage them from further sampling in that region. This approach leads to a better distribution of the search effort across multiple subpopulations and helps to prevent premature convergence. On the test problems used, significant performance improvements over the traditional island model implementation are realised.

Machining of coarse grained and ultra fine grained titanium

Machining of titanium is quite difficult and expensive. Heat generated in the process of cutting does not dissipate quickly, which affects tool life. In the last decade ultra fine grained (UFG) titanium has emerged as an option for substitution for more expensive titanium alloys. Extreme grain refinement can be readily performed by severe plastic deformation techniques. Grain refinement of a material achieved in this way was shown to change its mechanical and physical properties. In the present study, the microstructure evolution and the shear band formation in chips of coarse grained and UFG titanium machined to three different depths and three different feeding rates was investigated. A change in thermal characteristics of commercial purity Ti with grain refinement was studied by comparing heating/cooling measurements with an analytical solution of the heat transfer boundary problem. It was demonstrated that an improvement in the machinability can be expected for UFG titanium. © 2012 Springer Science+Business Media, LLC.

Theoretical study on the (1-012) deformation twinning and cracking in coarse-grained magnesium alloys

This paper theoretically and systematically investigates: (1) the effect of local transformed strains within deformation twinning on twin intersection; (2) the fracture mode based on type I co-zone tensile twin intersection in coarse-grained magnesium alloys, as well as the impacts of twin intersection and grain diameter on interfacial crack nucleation along twin boundaries; and (3) the influence of the local stresses arising from the encountered twin bands on crack growth. A novel dislocation-based strain nucleus model and a Green's function method, which are applicable to any material with local transformations in which elastic properties are reasonably approximated as isotropic, are specifically employed to model the concentrated transformed strain and calculate the local stress field resulting from deformation twinning and the stress intensity factors at crack tips in the magnesium alloys, respectively. In addition, an electron backscatter diffraction (EBSD) measurement is provided for crack nucleation originating from Type I co-zone tensile twin intersection. The theoretical modeling indicates: (i) the local strains within barrier twins strongly dictate the growth of incident twins and enhance the twin propagation stress; (ii) larger grains favor brittle fracture. More specifically, the dislocation reactions and pile-ups at the junctions between tensile twins can result in interfacial crack nucleation and growth along the twin boundaries, which is a brittle fracture mode based on lower twinning stress and stress concentration in the coarse-grained magnesium alloys; and (iii) the direction of crack propagation is easily changed by high-density twin bands and twin intersections owing to the local strains.

Recrystallization textures in course grained low carbon and interstitial free steels

The microstructures and textures of coarse grained cold rolled, partially recrystallized and fully recrystallized low carbon and interstitial free steel were examined by optical microscopy, scanning electron microscopy (SEM) and electron backscatter diffraction (EBSD). The recrystallization textures of the two grades are markedly different, with the low carbon steel having a predominantly Goss {11O}<OOl> texture and the interstitial free steel having a <1ll>/1ND texture with a strong {III }<112> component. One possible explanation for the texture difference is that less severe localization of flow during deformation of interstitial free steels causes less Goss nuclei to be generated. While some support for this view is provided by the results presented in this paper, the results suggest that another mechanism may be at least partially responsible. Examination of micro
shear bands on the surface of pre-polished samples showed that a higher proportion of micro shear bands remained active at high rolling reductions in the low carbon steel, compared with the interstitial free grade. Regions of Goss orientation within bands that have ceased to operate rotate to
near-{ III }<112> orientations with further deformation. Consequently, the recrystallization texture of coarse grained interstitial free steels can be rationalized by a reduction in the availability of Goss nuclei and an increase in the availability of {Ill }<112> nuclei due to a "Goss to {Ill }<112>" rotation within micro shear bands that have ceased to operate.

Deep drawing behaviour of ultrafine grained copper : modelling and experiment

Ultrafine grained materials produced by severe plastic deformation methods possess attractive mechanical properties such as high strength compared with traditional coarse grained counterparts and reasonable ductility. Between existing severe plastic deformation methods the Equal Channel Angular Pressing is the most promising for future industrial applications and can produce a variety of ultrafine grained microstructures in materials depending on route, temperature and number of passes during processing. Driven by a rising trend of miniaturisation of parts these materials are promising candidates for microforming processes. Considering that bi-axial deformation of sheet (foil) is the major operation in microforming, the investigation of the influence of the number of ECAP passes on the bi-axial ductility in micro deep drawing test has been examined by experiments and FE simulation in this study. The experiments have showed that high force was required for drawing of the samples processed by ECAP compare to coarse grained materials. The limit drawing ratio of ultrafine grained samples was in the range of 1.9–2.0 with ECAP pass number changing from 1 to 16, while a higher value of 2.2 was obtained for coarse grained copper. However, the notable decrease in tensile ductility with increase in strength was not as pronounced for bi-axial ductility. The FE simulation using standard isotropic hardening model and von Mises yielding criterion confirmed these findings.

Tristearin bilayers: structure of the aqueous interface and stability in the presence of surfactants

We report results of atomistic molecular dynamics simulations of an industrially-relevant, exemplar triacylglycerol (TAG), namely tristearin (TS), under aqueous conditions, at different temperatures and in the presence of an anionic surfactant, sodium dodecylbenzene sulphonate (SDBS). We predict the TS bilayers to be stable and in a gel phase at temperatures of 350 K and below. At 370 K the lipid bilayer was able to melt, but does not feature a stable liquid-crystalline phase bilayer at this elevated temperature. We also predict the structural characteristics of TS bilayers in the presence of SDBS molecules under aqueous conditions, where surfactant molecules are found to spontaneously insert into the TS bilayers. We model TS bilayers containing different amounts of SDBS, with the presence of SDBS imparting only a moderate effect on the structure of the system. Our study represents the first step in applying atomistic molecular dynamics simulations to the investigation of TAG-aqueous interfaces. Our results suggest that the CHARMM36 force-field appears suitable for the simulation of such systems, although the phase behaviour of the system may be shifted to lower temperatures than is the case for the actual system. Our findings provide a foundation for further simulation studies of the TS-aqueous interface.

Size effects in micro cup drawing

Experimental studies into the effect of blank thickness on the deep drawing response of the coarse-grained and ultrafine-grained copper demonstrated the occurrence of a size effect: the dependence of the maximum load and the limit drawing ratio on the blank thickness in sub-millimetre range. A dislocation based constitutive model taking into account the thickness effects was used for numerical simulations of the process. It was demonstrated that the occurrence of the blank thickness effect is governed by the ratio of the blank thickness t to the grain size D of the material. Critical values of the t/. D ratio below which the size effect comes to bearing were determined. The obtained results can be seen as a demonstration of more general suitability of the model developed for predicting microforming operations with full account of the specimen or work-piece dimensions.

Accelerated stem cell attachment to ultrafine grained titanium

Commercial purity titanium with an average grain size in the low sub-micron range was produced by equal channel angular pressing (ECAP). Attachment of human bone marrow-derived mesenchymal stem cells (hMSCs) to the surface of conventional coarse grained and ECAP-modified titanium was studied. It was demonstrated that the attachment and spreading of hMSCs in the initial stages (up to 24h) of culture was enhanced by grain refinement. Surface characterization by a range of techniques showed that the main factor responsible for the observed acceleration of hMSC attachment and spreading on titanium due to grain refinement in the bulk is the attendant changes in surface topography on the nanoscale. These results indicate that, in addition to its superior mechanical properties, ECAP-modified titanium possesses improved biocompatibility, which makes it to a potent candidate for applications in medical implants.

Texture evolution and grain refinement of ultrafine-grained copper during micro-extrusion

Samples of oxygen-free high conductivity (OFHC) coarse-grained (CG) and ultrafine-grained (UFG) copper were micro-extruded to an equivalent strain of 2.8 in one pass at room temperature. Samples of the OFHC copper were annealed at 650C for 2 h to produce CG copper. Some samples were subsequently processed by equal channel angular pressing of eight passes, route Bc, at room temperature to produce the UFG material. Crystallographic texture and misorientation distributions were obtained locally from EBSD mappings at different radial positions after micro-extrusion. To model the strain path during micro-extrusion, the analytic flow line model of Altan etal. [J Mater. Process. Tech. 33 (1992) p.263] was used and also validated by finite element calculations. Modelling was carried out using the viscoplastic self-consistent (VPSC) model and a recently developed grain refinement model. The results showed large texture variations along the cross-section of the extruded sample for both UFG and CG copper. These cyclic drawing textures in UFG copper were simulated in good agreement with experiments using the presented modelling framework.

The influence of solute carbon in cold-rolled steels on shear band formation and recrystallization texture

Two experiments were conducted to clarify the roles of grain size, solute carbon and strain in determining the recrystallization textures of cold-rolled and annealed steels. In the first experiment, samples of coarse-grained low-carbon (LC) and interstitial-free (IF) steels were cold-rolled to a 75% reduction in thickness. One sample from each steel was polished and cold-rolled an additional 5%, while the remaining samples were annealed for various times at 650°C. In the second experiment, three samples from a commercial LC steel sheet were rolled 70% at 300°C. Two of the samples were given a further rolling reduction of 5% of the original thickness, with one of the samples being given this additional reduction at 300°C and the other at room temperature. Goss recrystallization textures are strengthened by coarse initial grain sizes, the presence of solute carbon and rolling at a temperature where dynamic strain ageing occurs, but are weakened by additional rolling beyond a reduction of 70%, especially when this extra rolling is conducted at a temperature where dynamic strain ageing does not occur. Characterization of key features of the deformed and recrystallized steels using optical microscopy, scanning electron microscopy (SEM) and electron back-scatter diffraction (EBSD) supports a rationale for these effects based on the repeated activation and deactivation of shear bands and the influence of solute carbon and dynamic strain ageing on the operating life of the bands and the accumulation of strain within them.

Formation of a W-25%Cu nanocomposite during high pressure torsion

A coarse-grained W–25%Cu composite is subjected to high pressure torsion (HPT) at room temperature, 200 °C, and 400 °C, to different very large strains. The evolution of microstructure with increasing strain is investigated. It is shown that the HPT causes a strong refinement of W particles. No significant influence of the deformation temperature on the microstructure is revealed at small strains (64). A strong effect of the HPT temperature on the microstructure is found at larger strains (>64). It is demonstrated that the HPT can be successfully used to fabricate a W–25%Cu nanocomposite.