Folding kinetics of a polymer [corrigendum]

In our original article (Phys. Chem. Chem. Phys., 2012, 14, 60446053) a convergence problem resulted in an averaging error in computing the entropy from a set of Wang-Landau Monte-Carlo simulations. Here we report corrected results for the freezing temperature of the homopolymer chain as a function of the range of the non-bonded interaction. We find that the previously reported forward-flux sampling (FFS) and brute-force (BF) simulation results are in agreement with the revised Wang-Landau (WL) calculations. This confirms the utility of FFS for computing crystallisation rates in systems of this kind.Comment: 2 pages, 4 figure

A collective translational and rotational Monte Carlo cluster move for general pairwise interaction

Virtual move Monte Carlo (VMMC) is a cluster algorithm which was originally developed for strongly attractive colloidal, molecular or atomistic systems in order to both approximate the collective dynamics and avoid sampling of unphysical kinetic traps. In this paper, we present the algorithm in the form, which selects the moving cluster through a wider class of virtual states, and which is applicable to general pairwise interactions, including hard-core repulsion. The newly proposed way of selecting the cluster increases the acceptance probability by up to several orders of magnitude especially for rotational moves. The results have their applications in simulations of systems interacting via anisotropic potentials both to enhance the sampling of the phase space and to approximate the dynamics

Design of Carbon Composite Driveshaft for Ultralight Aircraft Propulsion System

This paper deals with the design of the carbon fibre composite driveshaft. This driveshaft will be used for connection between piston engine and propulsor of the type of axial-flow fan. Three different versions of driveshaft were designed and produced. Version 1 if completely made of Al alloy. Version 2 is of hybrid design where the central part is made of high strength carbon composite and flanges are made of Al alloy. Adhesive bond is used for connection between flanges and the central CFRP tube. Version 3 differs from the version 2 by aplication of ultrahigh-strength carbon fibre on the central part. Dimensions and design conditions are equal for all three versions to obtain simply comparable results. Calculations of driveshafts are described in the paper.

Quasi-optimal Discontinuous Galerkin discretisations of the pp-Dirichlet problem

The classical arguments employed when obtaining error estimates of Finite Element (FE) discretisations of elliptic problems lead to more restrictive assumptions on the regularity of the exact solution when applied to non-conforming methods. The so-called minimal regularity estimates available in the literature relax some of these assumptions, but are not truly of -minimal regularity-, since a data oscillation term appears in the error estimate. Employing an approach based on a smoothing operator, we derive for the first time error estimates for Discontinuous Galerkin (DG) type discretisations of non-linear problems with $(p,\delta)$-structure that only assume the natural $W^{1,p}$-regularity of the exact solution, and which do not contain any oscillation terms

Restoration of functional network state towards more physiological condition as the correlate of clinical effects of pallidal deep brain stimulation in dystonia

Background: Deep brain stimulation of the internal globus pallidus (GPi DBS) is an invasive therapeutic modality intended to retune abnormal central nervous system patterns and relieve the patient of dystonic or other motor symptoms. Objectives: The aim of the presented research was to determine the neuroanatomical signature of GPi DBS modulation and its association with the clinical outcome. Methods: This open-label fixed-order study with cross-sectional validation against healthy controls analysed the resting-state functional MRI activity changes induced by GPi DBS in 18 dystonia patients of heterogeneous aetiology, focusing on both global (full brain) and local connectivity (local signal homogeneity). Results: Compared to the switched-off state, the activation of GPi DBS led to the restoration of global subcortical connectivity patterns (in both putamina, diencephalon and brainstem) towards those of healthy controls, with positive direct correlation over large-scale cortico-basal ganglia-thalamo-cortical and cerebellar networks with the clinical improvement. Nonetheless, on average, GPi DBS also seemed to bring local connectivity both in the cortical and subcortical regions farther away from the state detected in healthy controls. Interestingly, its correlation with clinical outcome showed that in better DBS responders, local connectivity defied this effect and approached healthy controls. Conclusions: All in all, the extent of restoration of both these main metrics of interest towards the levels found in healthy controls clearly correlated with the clinical improvement, indicating that the restoration of network state towards more physiological condition may be a precondition for successful GPi DBS outcome in dystonia

Vapor pressures and thermophysical properties of selected ethanolamines

A thermodynamic study of three ethanolamines, 2-(diethylamino)ethanol, 2-(ethylamino)ethanol and 2- (isopropylamino)ethanol, reporting the measurements of vapor pressure, liquid phase heat capacities, and phase behavior is presented in this work. The vapor pressures were measured using a static method in the temperature interval 238e343 K. After a critical assessment of literature data, selected experimental data were correlated using the Cox equation. The liquid phase heat capacities were measured in the temperature range 265e355 K using Tian-Calvet calorimetry and the phase behavior was investigated using differential scanning calorimetry (DSC) starting from 183 K. For 2-(ethylamino)ethanol and 2-(isopropylamino)ethanol, two monotropically related crystalline forms were identified. To our knowledge, vapor pressure and heat capacity for 2-(isopropylamino)ethanol and phase behavior data for 2-(ethylamino)ethanol and 2-(isopropylamino)ethanol are reported for the first time in this work.The authors acknowledge financial support from the Czech Science Foundation (GACR no. 17-03875S) and the project POCI-01- 0145-FEDER-006984 e Associate Laboratory LSRE-LCM funded by FEDER through COMPETE2020 - Programa Operacional Competitividade e Internacionalização (POCI) e and by Portuguese national funds through FCT - Fundação para a Ciência e a TecnologiaThe authors acknowledge financial support from the Czech Science Foundation (GACR no. 17-03875S) and the project POCI-01- 0145-FEDER-006984 e Associate Laboratory LSRE-LCM funded by FEDER through COMPETE2020 - Programa Operacional Competitividade e Internacionalização (POCI) e and by Portuguese national funds through FCT - Fundação para a Ciência e a Tecnologia.info:eu-repo/semantics/publishedVersio

Symptom-severity-related brain connectivity alterations in functional movement disorders

Background Functional movement disorders, a common cause of neurological disabilities, can occur with heterogeneous motor manifestations including functional weakness. However, the underlying mechanisms related to brain function and connectivity are unknown. Objective To identify brain connectivity alterations related to functional weakness we assessed network centrality changes in a group of patients with heterogeneous motor manifestations using task-free functional MRI in combination with different network centrality approaches. Methods Task-free functional MRI was performed in 48 patients with heterogeneous motor manifestations including 28 patients showing functional weakness and 65 age- and sex-matched healthy controls. Functional connectivity differences were assessed using different network centrality approaches, i.e. global correlation, eigenvector centrality, and intrinsic connectivity. Motor symptom severity was assessed using The Simplified Functional Movement Disorders Rating Scale and correlated with network centrality. Results Comparing patients with and without functional weakness showed significant network centrality differences in the left temporoparietal junction and precuneus. Patients with functional weakness showed increased centrality in the same anatomical regions when comparing functional weakness with healthy controls. Moreover, in the same regions, patients with functional weakness showed a positive correlation between motor symptom severity and network centrality. This correlation was shown to be specific to functional weakness with an interaction analysis, confirming a significant difference between patients with and without functional weakness. Conclusions We identified the temporoparietal junction and precuneus as key regions involved in brain connectivity alterations related to functional weakness. We propose that both regions may be promising targets for phenotype-specific non-invasive brain stimulation

Abnormal activity in the precuneus during time perception in Parkinson’s disease: An fMRI study

Background Parkinson's disease (PD) patients are deficient in time estimation. This deficit improves after dopamine (DA) treatment and it has been associated with decreased internal timekeeper speed, disruption of executive function and memory retrieval dysfunction. Methodology/Findings The aim of the present study was to explore the neurophysiologic correlates of this deficit. We performed functional magnetic resonance imaging on twelve PD patients while they were performing a time reproduction task (TRT). The TRT consisted of an encoding phase (during which visual stimuli of durations from 5s to 16.6s, varied at 8 levels were presented) and a reproduction phase (during which interval durations were reproduced by a button pressing). Patients were scanned twice, once while on their DA medication (ON condition) and once after medication withdrawal (OFF condition). Differences in Blood-Oxygenation-Level-Dependent (BOLD) signal in ON and OFF conditions were evaluated. The time course of activation in the brain areas with different BOLD signal was plotted. There were no significant differences in the behavioral results, but a trend toward overestimation of intervals ≤11.9s and underestimation of intervals ≥14.1s in the OFF condition (p<0.088). During the reproduction phase, higher activation in the precuneus was found in the ON condition (p<0.05 corrected). Time course was plotted separately for long (≥14.1s) and short (≤11.9s) intervals. Results showed that there was a significant difference only in long intervals, when activity gradually decreased in the OFF, but remained stable in the ON condition. This difference in precuneus activation was not found during random button presses in a control task. Conclusions/Significance Our results show that differences in precuneus activation during retrieval of a remembered duration may underlie some aspects of time perception deficit in PD patients. We suggest that DA medication may allow compensatory activation in the precuneus, which results in a more accurate retrieval of remembered interval duration