Three-dimensional molecular dynamics simulations of void coalescence during dynamic fracture of ductile metals

Void coalescence and interaction in dynamic fracture of ductile metals have been investigated using three-dimensional strain-controlled multi-million atom molecular dynamics simulations of copper. The correlated growth of two voids during the coalescence process leading to fracture is investigated, both in terms of its onset and the ensuing dynamical interactions. Void interactions are quantified through the rate of reduction of the distance between the voids, through the correlated directional growth of the voids, and through correlated shape evolution of the voids. The critical inter-void ligament distance marking the onset of coalescence is shown to be approximately one void radius based on the quantification measurements used, independent of the initial separation distance between the voids and the strain-rate of the expansion of the system. The interaction of the voids is not reflected in the volumetric asymptotic growth rate of the voids, as demonstrated here. Finally, the practice of using a single void and periodic boundary conditions to study coalescence is examined critically and shown to produce results markedly different than the coalescence of a pair of isolated voids.Comment: Accepted for publication in Physical Review

Consistent Anisotropic Repulsions for Simple Molecules

We extract atom-atom potentials from the effective spherical potentials that suc cessfully model Hugoniot experiments on molecular fluids, e.g., $O_2$ and $N_2$. In the case of $O_2$ the resulting potentials compare very well with the atom-atom potentials used in studies of solid-state propertie s, while for $N_2$ they are considerably softer at short distances. Ground state (T=0K) and room temperatu re calculations performed with the new $N-N$ potential resolve the previous discrepancy between experimental and theoretical results.Comment: RevTeX, 5 figure

Theoretical and technological building blocks for an innovation accelerator

The scientific system that we use today was devised centuries ago and is inadequate for our current ICT-based society: the peer review system encourages conservatism, journal publications are monolithic and slow, data is often not available to other scientists, and the independent validation of results is limited. Building on the Innovation Accelerator paper by Helbing and Balietti (2011) this paper takes the initial global vision and reviews the theoretical and technological building blocks that can be used for implementing an innovation (in first place: science) accelerator platform driven by re-imagining the science system. The envisioned platform would rest on four pillars: (i) Redesign the incentive scheme to reduce behavior such as conservatism, herding and hyping; (ii) Advance scientific publications by breaking up the monolithic paper unit and introducing other building blocks such as data, tools, experiment workflows, resources; (iii) Use machine readable semantics for publications, debate structures, provenance etc. in order to include the computer as a partner in the scientific process, and (iv) Build an online platform for collaboration, including a network of trust and reputation among the different types of stakeholders in the scientific system: scientists, educators, funding agencies, policy makers, students and industrial innovators among others. Any such improvements to the scientific system must support the entire scientific process (unlike current tools that chop up the scientific process into disconnected pieces), must facilitate and encourage collaboration and interdisciplinarity (again unlike current tools), must facilitate the inclusion of intelligent computing in the scientific process, must facilitate not only the core scientific process, but also accommodate other stakeholders such science policy makers, industrial innovators, and the general public

Ultrafast, In Situ Probing of Shocked Solids at the Mesoscale and Beyond: A New Paradigm for Materials Dynamics

Understanding material response under dynamic conditions and extreme pressures at the lattice level is important for being able to generate predictive models of material response. Despite many decades of study, material behavior is primarily inferred from bulk measurements on dynamically loaded samples or the microstructure from recovery experiments and not determined from lattice level measurements made in-situ at the relevant length scale of the governing physics. In the work described here, we report on progress made in advancing this frontier with research conducted under LDRD 04-ERD-071. Specifically, we present advances in, and applications of, dynamic x-ray diffraction, Extended X-ray Absorption Fine Structure and dynamic transmission electron microscopy

A serological survey and the diagnosis of pseudorabies virus among pigs in Argentina

An enzyme linked immunosorbent assay (blocking ELISA) was used to detect antibodies to pseudorabies virus (PRV) in serum samples from 5955 pigs. The results of this test indicated that 10.5% of the samples were positive to pseudorabies. Virus neutralization (VN) test was used as a confirmatory test on 207 positive and 191 negative sera respectively. Using the VN test as standard, the ELISA showed a relative specificity and sensitivity of 88.8% and 98.9%, respectively. An outbreak of pseudorabies was also studied by virological, immuno-histochemical and in situ nucleic acid hybridization methods.Facultad de Ciencias Veterinaria

Studies of dynamic properties of shock compressed single crystals by in situ dynamic x-ray diffraction and sample recovery

Laser compression provides pressures ranging from a few to hundreds of GPa at pulse durations of the order of nanoseconds or fractions thereof. The short duration ensures a rapid decay of the pulse and quenching of shocked sample in times that are orders of magnitude lower than in conventional explosively driven plate impact experiments. Systematic experiments carried out in specimens well suited for transmission electron microscopy characterization are revealing that laser compression, by virtue of a much more rapid cooling, enables the retention of a deformation structure closer to the one existing during shock. The smaller pulse length decreases the propensity for localization. Copper and copper aluminum (2 and 6 wt% Al) with orientations [001] and [ ] were subjected to high intensity laser pulses with energy levels of 70 to 300 J delivered in a pulse duration of approximately 3 ns. Systematic differences of the defect substructure were observed as a function of pressure and stacking fault energy. The changes in the mechanical properties for each condition were compared using micro- and nano-hardness measurements and correlated well with observations of the defect substructure. Three regimes of plastic deformation were identified and their transitions modeled: dislocation cells, stacking faults, and twins. An existing constitutive description of the slip to twinning transition, based on the critical shear stress, was expanded to incorporate the effect of stacking-fault energy. A new physically-based criterion accounting for stacking fault energy was developed that describes the transition from perfect loop to partial loop homogeneous nucleation, and consequently from cells to stacking faults. These calculations predict transitions that are in qualitative agreement with the effect of SFE

Synthetic long oligonucleotides to generate artificial templates for use as positive controls in molecular assays: drug resistance mutations in influenza virus as an example

<p>Abstract</p> <p>Background</p> <p>Positive controls are an integral component of any sensitive molecular diagnostic tool, but this can be affected, if several mutations are being screened in a scenario of a pandemic or newly emerging disease where it can be difficult to acquire all the necessary positive controls from the host. This work describes the development of a synthetic oligo-cassette for positive controls for accurate and highly sensitive diagnosis of several mutations relevant to influenza virus drug resistance.</p> <p>Results</p> <p>Using influenza antiviral drug resistance mutations as an example by employing the utility of synthetic paired long oligonucleotides containing complementary sequences at their 3' ends and utilizing the formation of oligonucleotide dimers and DNA polymerization, we generated ~170bp dsDNA containing several known specific neuraminidase inhibitor (NAI) resistance mutations. These templates were further cloned and successfully applied as positive controls in downstream assays.</p> <p>Conclusion</p> <p>This approach significantly improved the development of diagnosis of resistance mutations in terms of time, accuracy, efficiency and sensitivity, which are paramount to monitoring the emergence and spread of antiviral drug resistant influenza strains. Thus, this may have a significantly broader application in molecular diagnostics along with its application in rapid molecular testing of all relevant mutations in an event of pandemic.</p