Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods

Intensity Mapping Functions For HDR Panorama Imaging: Weighted Histogram Averaging

It is challenging to stitch multiple images with different exposures due to possible color distortion and loss of details in the brightest and darkest regions of input images. In this paper, a novel intensity mapping algorithm is first proposed by introducing a new concept of weighted histogram averaging (WHA). The proposed WHA algorithm leverages the correspondence between the histogram bins of two images which are built up by using the non-decreasing property of the intensity mapping functions (IMFs). The WHA algorithm is then adopted to synthesize a set of differently exposed panorama images. The intermediate panorama images are finally fused via a state-of-the-art multi-scale exposure fusion (MEF) algorithm to produce the final panorama image. Extensive experiments indicate that the proposed WHA algorithm significantly surpasses the related state-of-the-art intensity mapping methods. The proposed high dynamic range (HDR) stitching algorithm also preserves details in the brightest and darkest regions of the input images well. The related materials will be publicly accessible at https://github.com/yilun-xu/WHA for reproducible research.Comment: 11 pages, 5 figure

Non-invasive assessment of intracranial wall shear stress using high-resolution magnetic resonance imaging in combination with computational fluid dynamics technique

In vivo studies on association between wall shear stress (WSS) and intracranial plaque are deficient. Based on the three-dimensional T1-weighted high-resolution magnetic resonance imaging (3DT1 HR-MRI) data of patients with low-grade stenotic (<50%) atherosclerotic middle cerebral artery (MCA) and subjects with normal MCA, we built a three-dimensional reconstructed WSS model by computational fluid dynamics (CFD) technique. Three-dimensional registration of the CFD model to the HR-MRI was performed with projections based on the resolution and thickness of the images. The relationships between the WSS at each side of the vessel wall and plaque location were analyzed. A total of 94 MCA plaques from 43 patients and 50 normal MCAs were analyzed. In the normal MCAs, WSS was lower at the ventral-inferior wall than at the dorsal-superior wall (proximal segment, p < 0.001; middle segment, p < 0.001) and lower at the inner wall than at the outer wall of the MCA curve (p < 0.001). In atherosclerotic MCAs, similar low WSS regions were observed where plaques developed. The WSS ratio of the ventral-inferior wall to the dorsal-superior wall in atherosclerotic MCAs was lower than that in normal MCAs (p = 0.002). The WSSinner-outer ratio in atherosclerotic MCAs was lower than that in normal MCAs (p = 0.002). Low WSS was associated with MCA atherosclerosis formation and occurred mainly at the ventral-inferior wall, which was anatomically opposite the orifices of penetrating arteries, and at the inner wall of the MCA curve. Overall, the results were well consistent with the low WSS theory in atherosclerosis formation. The reconstructed WSS model is a promising novel method for assessing an individualized vascular profile once validated by further studies

Effect of Ultrasonic Surface Rolling Process on Surface Properties and Microstructure of 6061 Aluminum Alloy

Nano-surface layers were prepared on the surface of 6061 aluminum alloy using the ultrasonic surface rolling process (USRP). The surface morphology, surface roughness, microstructure, hardness, and corrosion resistance of 6061 aluminum alloy were systematically characterized using X-ray diffraction (XRD), laser scanning confocal microscopy (LSCM), optical microscope(OM), scanning electron microscopy (SEM), energy dispersive spectrometer (EDS), and other testing methods. The results showed that ultrasonic surface rolling strengthening did not change the surface phase composition of 6061 aluminum alloy. It changed the size of the surface phases and the distance between the phases while refining the surface grains. The static pressures has a great influence on the surface properties of 6061 aluminum alloy. The best surface properties were obtained under 500N static pressures. The surface hardness reached 129.5HV0.5, the surface morphology was flat and continuous, the surface roughness was reduced to Ra0.191μm, and the corrosion resistance was significantly improved

Polychlorinated biphenyls (PCBs) and hexachlorobenzene (HCB) in the equatorial Indian Ocean: Temporal trend, continental outflow and air-water exchange

Nineteen pairs of air and seawater samples collected from the equatorial Indian Ocean onboard the Shiyan I from 4/2011 to 5/2011 were analyzed for PCBs and HCB. Gaseous concentrations of Sigma(ICES)PCBs (ICES: International Council for the Exploration of the Seas) and HCB were lower than previous data over the study area. Air samples collected near the coast had higher levels of PCBs relative to those collected in the open ocean, which may be influenced by proximity to source regions and air mass origins. Dissolved concentrations of Sigma(ICES)PCBs and HCB were 1.4-14 pg L-1 and 0.94-13 pg L-1, with the highest concentrations in the sample collected from Strait of Malacca. Fugacity fractions suggest volatilization of PCBs and HCB from the seawater to air during the cruise, with fluxes of 0.45-34 ng m(-2) d(-1) and 0.36-18 ng m(-2) d(-1), respectively. (c) 2014 Elsevier Ltd. All rights reserved.Nineteen pairs of air and seawater samples collected from the equatorial Indian Ocean onboard the Shiyan I from 4/2011 to 5/2011 were analyzed for PCBs and HCB. Gaseous concentrations of Sigma(ICES)PCBs (ICES: International Council for the Exploration of the Seas) and HCB were lower than previous data over the study area. Air samples collected near the coast had higher levels of PCBs relative to those collected in the open ocean, which may be influenced by proximity to source regions and air mass origins. Dissolved concentrations of Sigma(ICES)PCBs and HCB were 1.4-14 pg L-1 and 0.94-13 pg L-1, with the highest concentrations in the sample collected from Strait of Malacca. Fugacity fractions suggest volatilization of PCBs and HCB from the seawater to air during the cruise, with fluxes of 0.45-34 ng m(-2) d(-1) and 0.36-18 ng m(-2) d(-1), respectively. (c) 2014 Elsevier Ltd. All rights reserved

CFD analysis and optimization of axial flow fans

The axial fan plays a vital role in the safe production of the mine, and in this paper, a mine axial flow ventilator is designed through numerical simulation to meet the demand of air exchange inside and outside of the mine, so as to maintain the oxygen supply of the mine and discharge the harmful gases. Finite element analysis of four structural factors of axial fan blade installation angle, number of blades, deflector plate, rotational speed, drawing fan wind pressure and rotational speed cloud diagram, calculation of axial power, by analyzing the distribution of the cloud diagram to design the shape of the fan blade, and derive the change rule of the wind pressure when changing the structure of the fan. By using gradient descent method to control the percentage of imported mass flow rate, the P-Q performance curve of the fan is obtained, which optimizes its aerodynamic performance, improves efficiency, and extends its service life

Dynamics of Oxygen-Independent Photocleavage of Blebbistatin as a One-Photon Blue or Two-Photon Near-Infrared Light-Gated Hydroxyl Radical Photocage

Development of versatile, chemically tunable photocages for photoactivated chemotherapy (PACT) represents an excellent opportunity to address the technical drawbacks of conventional photodynamic therapy (PDT) whose oxygen-dependent nature renders it inadequate in certain therapy contexts such as hypoxic tumors. As an alternative to PDT, oxygen free mechanisms to generate cytotoxic reactive oxygen species (ROS) by visible light cleavable photocages are in demand. Here, we report the detailed mechanisms by which the small molecule blebbistatin acts as a one-photon blue light-gated or two-photon near-infrared light-gated photocage to directly release a hydroxyl radical (•OH) in the absence of oxygen. By using femtosecond transient absorption spectroscopy and chemoselective ROS fluorescent probes, we analyze the dynamics and fate of blebbistatin during photolysis under blue light. Water-dependent photochemistry reveals a critical process of water-assisted protonation and excited state intramolecular proton transfer (ESIPT) that drives the formation of short-lived intermediates, which surprisingly culminates in the release of •OH but not superoxide or singlet oxygen from blebbistatin. CASPT2//CASSCF calculations confirm that hydrogen bonding between water and blebbistatin underpins this process. We further determine that blue light enables blebbistatin to induce mitochondria-dependent apoptosis, an attribute conducive to PACT development. Our work demonstrates blebbistatin as a controllable photocage for •OH generation and provides insight into the potential development of novel PACT agents

Simvastatin Prevents Dopaminergic Neurodegeneration in Experimental Parkinsonian Models: The Association with Anti-Inflammatory Responses

Background: In addition to their original applications to lowering cholesterol, statins display multiple neuroprotective effects. N-methyl-D-aspartate (NMDA) receptors interact closely with the dopaminergic system and are strongly implicated in therapeutic paradigms of Parkinson’s disease (PD). This study aims to investigate how simvastatin impacts on experimental parkinsonian models via regulating NMDA receptors. Methodology/Principal Findings: Regional changes in NMDA receptors in the rat brain and anxiolytic-like activity were examined after unilateral medial forebrain bundle lesion by 6-hydroxydopamine via a 3-week administration of simvastatin. NMDA receptor alterations in the post-mortem rat brain were detected by [3H]MK-801(Dizocilpine) binding autoradiography. 6-hydroxydopamine treated PC12 was applied to investigate the neuroprotection of simvastatin, the association with NMDA receptors, and the anti-inflammation. 6-hydroxydopamine induced anxiety and the downregulation of NMDA receptors in the hippocampus, CA1(Cornu Ammonis 1 Area), amygdala and caudate putamen was observed in 6- OHDA(6-hydroxydopamine) lesioned rats whereas simvastatin significantly ameliorated the anxiety-like activity and restored the expression of NMDA receptors in examined brain regions. Significant positive correlations were identified between anxiolytic-like activity and the restoration of expression of NMDA receptors in the hippocampus, amygdala and CA1 following simvastatin administration. Simvastatin exerted neuroprotection in 6-hydroxydopamine-lesioned rat brain and 6- hydroxydopamine treated PC12, partially by regulating NMDA receptors, MMP9 (matrix metalloproteinase-9), and TNF-a (tumour necrosis factor-alpha). Conclusions/Significance: Our results provide strong evidence that NMDA receptor modulation after simvastatin treatment could partially explain its anxiolytic-like activity and anti-inflammatory mechanisms in experimental parkinsonian models. These findings contribute to a better understanding of the critical roles of simvastatin in treating PD via NMDA receptors