Hardware-in-the-loop simulator for emulation and active control of chatter.

Machine tool cutting performance is limited by the onset of regenerative chatter vibrations. Chatter damages the machine tool system and must be avoided. Efficacy of models guiding circumvention of chatter in actual industrial contexts remains restricted due to cutting process nonlinearities and due to uncertainties in dynamics of machine tools. To verify chatter models in the presence of nonlinearities and uncertainties and to explore active control of chatter, a mechatronic hardware-in-the-loop (HiL) simulator is presented in this paper. Hardware layer of the simulator has a flexure approximating a flexible workpiece and two actuators to emulate cutting forces and apply active damping forces. Software layer involves control architecture that is to be emulated on the hardware layer. Since HiL simulators offer a non-destructive, repeatable, and safe platform for emulations and active control of chatter, and because this paper presents the design of a validated simulator with all accompanying source files along with build and operating instructions, the research community can build such simulators to investigate other complex chatter phenomena and can also use it as a pedagogical tool. Learnings from building and using such simulators can also be leveraged to characterize and solve problems across other engineering domains.

Analysis of surface conditioning methods on core-veneer bond strength of CAD/CAM zirconia restorations.

BACKGROUND: The increased strength of zirconia has resulted in its widespread application in clinical dentistry. Nevertheless, the fracture of veneering porcelains remains one of the key reasons of failure. OBJECTIVE: The objective of this study was to compare and analyze the influence of surface conditioning methods on the core-veneer bond strength of zirconia restorations. METHODS: Thirty specimens of zirconia core with sizes 10 × 5 × 5 mm were layered with porcelain of sizes 5 × 3 × 3 mm. On the basis of different surface conditioning methods, four groups were made: Group I: abrasion with airborne alumina particles of 110 µm size, Group II: sandblasting with silica coated alumina particles of 50 µm in size, Group III (modified group): alteration with a coating of zirconia powder prior to sintering, and Group IV (control group): metal core specimens. The shear force of all specimens was tested using a universal testing machine with a 0.5 mm/min crosshead speed. One-way analysis of variance (ANOVA) and Tukey's post hoc pair wise comparison (p= 0.05) were performed to analyze the shear bond strength. A scanning electron microscope was used to assess the fractured specimens. RESULTS: A statistically significant difference was noted between the groups. The mean value of shear bond strength was 40.25 MPa for Group I, 41.93 MPa for Group II, 48.08 MPa for Group III and 47.01 MPa for Group IV. CONCLUSIONS: The modified zirconia group and control group demonstrated a significantly higher mean bond strength than that of Group I, where airborne particle abrasion was used. The scanning electron microscope showed that cohesive fracture in the porcelain veneers was the main problem of failure in altered zirconia. The modified zirconia specimens in Group III demonstrated significantly improved values of shear bond strength.

NWChem: Past, present, and future.

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na.

The aqueous solvation structure of the Na+ ion is studied both by molecular dynamics (MD) simulations and K-edge X-ray absorption near edge spectroscopy (XANES). We present a systematic study contrasting the differences in the predicted XANES spectra, using molecular configurations generated from classical and quantum MD. Using a set of suitable order parameters, we elucidate how the spectroscopic features are influenced by the local solvation structure around the Na+ ion. Our findings suggest that XANES is sensitive to fluctuations between the first and second solvation shells and can distinguish between classical and quantum interaction representations used to generate molecular ensembles.

Revisiting the hydration structure of aqueous Na.

A combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure (EXAFS) are used to probe the hydration structure of aqueous Na+. The high spatial resolution of the XRD measurements corresponds to Qmax = 24 Å-1 while the first-reported Na K-edge EXAFS measurements have a spatial resolution corresponding to 2k = Qmax = 16 Å-1. Both provide an accurate measure of the shape and position of the first peak in the Na-O pair distribution function, gNaO(r). The measured Na-O distances of 2.384 ± 0.003 Å (XRD) and 2.37 ± 0.024 Å (EXAFS) are in excellent agreement. These measurements show a much shorter Na-O distance than generally reported in the experimental literature (Na-Oavg ∼ 2.44 Å) although the current measurements are in agreement with recent neutron diffraction measurements. The measured Na-O coordination number from XRD is 5.5 ± 0.3. The measured structure is compared with both classical and first-principles density functional theory (DFT) simulations. Both of the DFT-based methods, revPBE and BLYP, predict a Na-O distance that is too long by about 0.05 Å with respect to the experimental data (EXAFS and XRD). The inclusion of dispersion interactions (-D3 and -D2) significantly worsens the agreement with experiment by further increasing the Na-O distance by 0.07 Å. In contrast, the use of a classical Na-O Lennard-Jones potential with SPC/E water accurately predicts the Na-O distance as 2.39 Å although the Na-O peak is over-structured with respect to experiment.

Prevalence of Mycobacterium tuberculosis Beijing genotype and its association with drug resistance in North India.

The global presence and rapid dissemination of Beijing genotype of Mycobacterium tuberculosis, makes it an important issue of public health. Its presence and association with multi-drug resistance has been shown in many settings. In present study we tried to find its prevalence and association with drug resistance in North India. One hundred and twenty four M. tuberculosis isolates were analyzed with spoligotyping, further drug susceptibility testing was done by 1% proportional method. Out of these, 11 (8.9%) M. tuberculosis isolates were identified as Beijing and 113 (91.1%) as non-Beijing genotypes. While looking at their drug susceptibility patterns, 6 (54.5%) & 22 (19.5%) were found to be multi drug resistant (MDR) among Beijing and non-Beijing isolates respectively. Our study concluded that the Beijing strains were not so common in north India and these strains do not fully associate with MDR.

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption.

We discuss our implementation and application of time-dependent density functional theory (TDDFT) to core-level near-edge absorption spectroscopy, using both linear-response (LR) and real-time (RT) approaches. We briefly describe our restricted excitation window TDDFT (REW-TDDFT) approach for core excitations, which has also been reported by other groups. This is followed by a detailed discussion of real-time TDDFT techniques tailored to core excitations, including obtaining spectral information through delta-function excitation, postprocessing time-dependent signals, and resonant excitation through quasi-monochromatic excitation. We present results for the oxygen K-edge of water and carbon monoxide; the carbon K-edge of carbon monoxide; the ruthenium L3-edge for the hexaamminerutheium(III) ion, including scalar relativistic corrections via the zeroth order regular approximation (ZORA); and the carbon and fluorine K-edges for a series of fluorobenzenes. In all cases, the calculated spectra are found to be in reasonable agreement with experimental results, requiring only a uniform shift ranging from -4 eV to +19 eV, i.e., on the order of a few percent of the excitation energy. Real-time TDDFT visualization of excited state charge densities is used to visually examine the nature of each excitation, which gives insight into the effects of atoms bound to the absorbing center.

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO.

The low-lying excited states (La and Lb) of polyacenes from naphthalene to heptacene (N = 2-7) are studied using various time-dependent computational approaches. We perform high-level excited-state calculations using equation of motion coupled cluster with singles and doubles (EOMCCSD) and completely renormalized equation of motion coupled cluster with singles, doubles, and perturbative triples (CR-EOMCCSD(T)) and use these results to evaluate the performance of various range-separated exchange-correlation functionals within linear-response (LR) and real-time (RT) time-dependent density functional theories (TDDFT). As has been reported recently, we find that the range-separated family of functionals addresses the well-documented TDDFT failures in describing these low-lying singlet excited states to a large extent and are as about as accurate as results from EOMCCSD on average. Real-time TDDFT visualization shows that the excited state charged densities are consistent with the predictions of the perimeter free electron orbital (PFEO) model. This corresponds to particle-on-a-ring confinement, which leads to the well-known red-shift of the excitations with acene length. We also use time-dependent semiempirical methods like TD-PM3 and TD-ZINDO, which are capable of handling very large systems. Once reparametrized to match the CR-EOMCCSD(T) results, TD-ZINDO becomes roughly as accurate as range-separated TDDFT, which opens the door to modeling systems such as large molecular assemblies.

Genome-wide expression profiling of the osmoadaptation response of Debaryomyces hansenii.

The euryhaline marine yeast Debaromyces hansenii is a model system for the study of processes related to osmoadaptation. In this study, microarray-based gene expression analyses of the entire genome of D. hansenii was used to study its response to osmotic stress. Differential gene expression, compared to control, was examined at three time points (0.5, 3 and 6 h) after exposure of D. hansenii cultures to high salt concentration. Among the 1.72% of genes showing statistically significant differences in expression, only 65 genes displayed at least three-fold increases in mRNA levels after treatment with 2 M NaCl. On the other hand, 44 genes showed three-fold repression. Upregulated as well as the downregulated genes were grouped into functional categories to identify biochemical processes possibly affected by osmotic stress and involved in osmoadaptation. The observation that only a limited number of genes are upregulated in D. hansenii in response to osmotic stress supports the notion that D. hansenii is pre-adapted to survive in extreme saline environments. In addition, since more than one-half of the upregulated genes encode for ribosomal proteins, it is possible that a translational gene regulatory mechanism plays a key role in D. hansenii's osmoregulatory response. Validation studies for ENA1 and for hyphal wall/cell elongation protein genes, using real-time PCR, confirmed patterns of gene expression observed in our microarray experiments. To our knowledge, this study is the first of its kind in this organism and provides the foundation for future molecular studies assessing the significance of the genes identified here in D. hansenii's osmoadaptation.

Pulmonary rehabilitation in elderly patients with chronic obstructive pulmonary disease.

Elderly patients with chronic obstructive pulmonary disease (COPD), neglected in terms of pulmonary rehabilitation some decades ago, have nowadays evidence-based recommendations to attend it. There are no serious limitations excepting the locomotor handicap (neurological and musculoskeletal disability), severe cardiovascular and cognitive impairment. Multiple outcomes are expected to show up, as improvement of cardiovascular fitness and exercise capacity, relieving symptoms as dyspnoea, depression and anxiety. Meeting people like them on pulmonary rehabilitation premises, with same limitations and life beliefs, benefiting of group support and staff encouragement, elderly patients with COPD will find out that a pulmonary rehabilitation course might be both pleasant and useful, despite of distance of journey and physical training.

Sensory perception in leprosy-neurophysiological correlates.

The loss of sensation in skin lesions, and in a palm or sole that has been innervated by peripheral nerve trunks, is characteristic of leprosy. Detection of early nerve trunk involvement depends on demonstrating sensory loss. Newer developments in neurological sciences have made fresh interpretations of the observed sensory abnormalities in leprosy-affected persons possible. Some of these observations are described in this review, and their implications discussed.

Radial half of extensor carpi radialis longus tendon as graft to elongate muscle tendon unit for correction of finger clawing.

In 12 patients, the extensor carpi radialis longus muscle tendon unit was elongated using the radial half of the parent tendon so that it could reach the site of new insertion, the A1-A2 pulley of flexor sheath or lateral bands, after routing the transfer through the carpal tunnel. The tendon was of appropriate thickness and could be split into two halves to be used as a graft. Further splitting of the tendon into four tails was possible. The transferred slips retained adequate strength to activate the fingers after the operation. It is suggested that splitting of the extensor carpi radialis longus tendon to use one half as a tendon graft be considered in patients in whom extensor carpi radialis longus transfer is planned to correct finger clawing. This technique is simple, needs minor modification in the sequence of operative steps, reduces operating time, and saves the patient from postoperative discomfort, muscle herniation, and scarring at the donor site (usually the thigh).

Radial half of extensor carpi radialis longus tendon as graft to elongate muscle tendon unit for correction of finger clawing

In 12 patients, the extensor carpi radialis longus muscle tendon unit was elongated using the radial half of the parent tendon so that it could reach the site of new insertion, the A1-A2 pulley of flexor sheath or lateral bands, after routing the transfer through the carpal tunnel. The tendon was of appropriate thickness and could be split into two halves to be used as a graft. Further splitting of the tendon into four tails was possible. The transferred slips retained adequate strength to activate the fingers after the operation. It is suggested that splitting of the extensor carpi radialis longus tendon to use one half as a tendon graft be considered in patients in whom extensor carpi radialis longus transfer is planned to correct finger clawing. This technique is simple, needs minor modification in the sequence of operative steps, reduces operating time, and saves the patient from postoperative discomfort, muscle herniation, and scarring at the donor site (usually the thigh).

Some more about unfavourable results after corrective surgery as seen in leprosy.

The paper describes unfavourable outcomes of some of the commonly performed surgical procedures in leprosy affected persons and the underlying causes. An awareness about unfavourable outcomes of surgery is helpful to the beginners because they can anticipate the problems and take appropriate measures to prevent that and failing which prepare themselves to face and sort that out. Careful pre-operative evaluation of the patient is an important first step.

Long live vinylidene! A new view of the H(2)C=C: --> HC triple bond CH rearrangement from ab initio molecular dynamics.

We present complete active space self-consistent field (CASSCF) ab initio molecular dynamics (AIMD) simulations of the preparation of the metastable species vinylidene, and its subsequent, highly exothermic isomerization to acetylene, via electron removal from vinylidene anion (D(2)C=C(-) --> D(2)C=C: --> DC triple bond CD). After equilibrating vinylidene anion-d(2) at either 600 +/- 300 K (slightly below the isomerization barrier) or 1440 K +/- 720 K (just above the isomerization barrier), we remove an electron to form a vibrationally excited singlet vinylidene-d(2) and follow its dynamical evolution for 1.0 ps. Remarkably, we find that none of the vinylidenes equilibrated at 600 K and only 20% of the vinylidenes equilibrated at 1440 K isomerized, suggesting average lifetimes >1 ps for vibrationally excited vinylidene-d(2). Since the anion and neutral vinylidene are structurally similar, and yet extremely different geometrically from the isomerization transition state (TS), neutral vinylidene is not formed near the TS so that it must live until it has sufficient instantaneous kinetic energy in the correct vibrational mode(s). The origin of the delay is explained via both orbital rearrangement and intramolecular vibrational energy redistribution (IVR) effects. Unique signatures of the isomerization dynamics are revealed in the anharmonic vibrational frequencies extracted from the AIMD, which should be observable by ultrafast vibrational spectroscopy and in fact are consistent with currently available experimental spectra. Most interestingly, of those trajectories that did isomerize, every one of them violated conventional transition-state theory by recrossing back to vinylidene multiple times, against conventional notions that expect highly exothermic reactions to be irreversible. The dynamical motion responsible for the multiple barrier recrossings involves strong mode-coupling between the vinylidene CD(2) rock and a local acetylene DCC bend mode that has been recently observed experimentally. The multiple barrier recrossings can be used, via a generalized definition of lifetime, to reconcile extremely disparate experimental estimates of vinylidene's lifetime (differing by at least 6 orders of magnitude). Last, a caveat: These results are constrained by the approximations inherent in the simulation (classical nuclear motion, neglect of rotation-vibration coupling, and restriction to C(s) symmetry); refinement of these predictions may be necessary when more exact simulations someday become feasible.

Prediction of electronic excited states of adsorbates on metal surfaces from first principles.

We present the first ab initio prediction of localized electronic excited states in a periodically infinite condensed phase, a heretofore intractable goal. In particular, we examined local excitations within a CO molecule adsorbed on Pd(111). The calculation allows a configuration interaction treatment of a local region, while its interaction with the extended condensed phase is described via an embedding potential obtained from periodic density functional theory. Our work lays the foundation of a microscopic understanding of photochemistry and spectroscopy on metal surfaces.