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https://www.readbyqxmd.com/read/28987117/a-kinetic-monte-carlo-approach-to-study-fluid-transport-in-pore-networks
#1
M Apostolopoulou, R Day, R Hull, M Stamatakis, A Striolo
The mechanism of fluid migration in porous networks continues to attract great interest. Darcy's law (phenomenological continuum theory), which is often used to describe macroscopically fluid flow through a porous material, is thought to fail in nano-channels. Transport through heterogeneous and anisotropic systems, characterized by a broad distribution of pores, occurs via a contribution of different transport mechanisms, all of which need to be accounted for. The situation is likely more complicated when immiscible fluid mixtures are present...
October 7, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28978438/deciphering-intrinsic-inter-subunit-couplings-that-lead-to-sequential-hydrolysis-of-f1-atpase-ring
#2
Liqiang Dai, Holger Flechsig, Jin Yu
Rotary sequential hydrolysis of the metabolic machine F1-ATPase is a prominent manifestation of high coordination among multiple chemical sites in ring-shaped molecular machines, and it is also functionally essential for F1 to tightly couple chemical reactions and central γ-shaft rotation. High-speed AFM experiments have identified that sequential hydrolysis is maintained in the F1 stator ring even in the absence of the γ-rotor. To explore the origins of intrinsic sequential performance, we computationally investigated essential inter-subunit couplings on the hexameric ring of mitochondrial and bacterial F1...
October 3, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28959958/maximal-rashba-like-spin-splitting-via-kinetic-energy-coupled-inversion-symmetry-breaking
#3
Veronika Sunko, H Rosner, P Kushwaha, S Khim, F Mazzola, L Bawden, O J Clark, J M Riley, D Kasinathan, M W Haverkort, T K Kim, M Hoesch, J Fujii, I Vobornik, A P Mackenzie, P D C King
Engineering and enhancing the breaking of inversion symmetry in solids-that is, allowing electrons to differentiate between 'up' and 'down'-is a key goal in condensed-matter physics and materials science because it can be used to stabilize states that are of fundamental interest and also have potential practical applications. Examples include improved ferroelectrics for memory devices and materials that host Majorana zero modes for quantum computing. Although inversion symmetry is naturally broken in several crystalline environments, such as at surfaces and interfaces, maximizing the influence of this effect on the electronic states of interest remains a challenge...
September 27, 2017: Nature
https://www.readbyqxmd.com/read/28952871/female-athletes-with-varying-levels-of-vertical-stiffness-display-kinematic-and-kinetic-differences-during-single-leg-hopping
#4
Justin P Waxman, Kevin R Ford, Anh-Dung Nguyen, Jeffrey B Taylor
Vertical stiffness may contribute to lower-extremity injury risk; however, it is unknown whether athletes with different stiffness levels display differences in biomechanics. This study compared differences in biomechanics between female athletes (n=99) with varying stiffness levels during a repetitive, single-leg, vertical hopping task. Vertical stiffness was calculated as the ratio of peak vertical ground-reaction force to maximum center-of-mass displacement. Tertiles were established using stiffness values, and separate one-way ANOVAs were used to evaluate between-group differences...
September 27, 2017: Journal of Applied Biomechanics
https://www.readbyqxmd.com/read/28925682/role-of-proton-diffusion-in-the-nonexponential-kinetics-of-proton-coupled-electron-transfer-from-photoreduced-zno-nanocrystals
#5
Soumya Ghosh, Alexander V Soudackov, Sharon Hammes-Schiffer
Experiments have suggested that photoreduced ZnO nanocrystals transfer an electron and a proton to organic radicals through a concerted proton-coupled electron transfer (PCET) mechanism. The kinetics of this process was studied by monitoring the decay of the absorbance that reflects the concentration of electrons in the conduction bands of the nanocrystals. Interestingly, this absorbance exhibited nonexponential decay kinetics that could not be explained by heterogeneities of the nanoparticles or electron content...
September 22, 2017: ACS Nano
https://www.readbyqxmd.com/read/28925353/sec17-%C3%AE-snap-and-an-sm-tethering-complex-regulate%C3%A2-the-outcome-of-snare-zippering-in-vitro-and-in-vivo
#6
Matthew L Schwartz, Daniel P Nickerson, Braden T Lobingier, Rachael L Plemel, Mengtong Duan, Cortney G Angers, Michael Zick, Alexey J Merz
Zippering of SNARE complexes spanning docked membranes is essential for most intracellular fusion events. Here we explore how SNARE regulators operate on discrete zippering states. The formation of a metastable trans-complex, catalyzed by HOPS and its SM subunit Vps33, is followed by subsequent zippering transitions that increase the probability of fusion. Operating independently of Sec18 (NSF) catalysis, Sec17 (α-SNAP) either inhibits or stimulates SNARE-mediated fusion. If HOPS or Vps33 are absent, Sec17 inhibits fusion at an early stage...
September 19, 2017: ELife
https://www.readbyqxmd.com/read/28900562/a-biomechanical-comparison-among-three-kinds-of-rebound-type-jumps-in-female-collegiate-athletes
#7
Miki Nariai, Naruto Yoshida, Atsushi Imai, Kazumichi Ae, Ryo Ogaki, Hirokazu Suhara, Hitoshi Shiraki
BACKGROUND: Single-legged drop jumps (SDJ), single-legged repetitive jumps (SRJ), and single-legged side hops (SSH) are often used as plyometric training and functional performance tests. Differences in the kinetics and kinematic characteristics of lower extremity joints during these jumps are unclear. HYPOTHESIS/PURPOSE: The purpose of this study was to investigate the joint motion and mechanical work of the takeoff leg from foot contact to foot-off during SDJ, SRJ, and SSH in the sagittal and frontal planes in female athletes...
August 2017: International Journal of Sports Physical Therapy
https://www.readbyqxmd.com/read/28855735/abiotic-synthesis-with-the-c-c-bond-formation-in-ethanol-from-co2-over-cu-m-o-s-catalysts-with-m%C3%A2-%C3%A2-ni-sn-and-co
#8
Xiaoyun Chen, Hairus Abdullah, Dong-Hau Kuo, Hsiu-Ni Huang, Cheng-Chung Fang
We demonstrate copper-based (Cu,M)(O,S) oxysulfide catalysts with M = Ni, Sn, and Co for the abiotic chemical synthesis of ethanol (EtOH) with the C-C bond formation by passing carbon dioxide (CO2) through an aqueous dispersion bath at ambient environment. (Cu,Ni)(O,S) with 12.1% anion vacancies had the best EtOH yield, followed by (Cu,Sn)(O,S) and (Cu,Co)(O,S). The ethanol yield with 0.2 g (Cu,Ni)(O,S) catalyst over a span of 20 h achieved 5.2 mg. The ethanol yield is inversely proportional to the amount of anion vacancy...
August 30, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28774468/knee-joint-kinematics-and-kinetics-during-the-hop-and-cut-after-soft-tissue-artifact-suppression-time-to-reconsider-acl-injury-mechanisms
#9
Kenneth B Smale, Brigitte M Potvin, Mohammad S Shourijeh, Daniel L Benoit
The recent development of a soft tissue artifact (STA) suppression method allows us to re-evaluate the tibiofemoral kinematics currently linked to non-contact knee injuries. The purpose of this study was therefore to evaluate knee joint kinematics and kinetics in six degrees of freedom (DoF) during the loading phases of a jump lunge and side cut using this in silico method. Thirty-five healthy adults completed these movements and their surface marker trajectories were then scaled and processed with OpenSim's inverse kinematics (IK) and inverse dynamics tools...
September 6, 2017: Journal of Biomechanics
https://www.readbyqxmd.com/read/28765599/metal-insulator-transition-in-nanoparticle-solids-insights-from-kinetic-monte-carlo-simulations
#10
Luman Qu, Márton Vörös, Gergely T Zimanyi
Progress has been rapid in increasing the efficiency of energy conversion in nanoparticles. However, extraction of the photo-generated charge carriers remains challenging. Encouragingly, the charge mobility has been improved recently by driving nanoparticle (NP) films across the metal-insulator transition (MIT). To simulate MIT in NP films, we developed a hierarchical Kinetic Monte Carlo transport model. Electrons transfer between neighboring NPs via activated hopping when the NP energies differ by more than an overlap energy, but transfer by a non-activated quantum delocalization, if the NP energies are closer than the overlap energy...
August 1, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28692042/excitation-wavelength-dependent-small-polaron-trapping-of-photoexcited-carriers-in-%C3%AE-fe2o3
#11
Lucas M Carneiro, Scott K Cushing, Chong Liu, Yude Su, Peidong Yang, A Paul Alivisatos, Stephen R Leone
Small polaron formation is known to limit ground-state mobilities in metal oxide photocatalysts. However, the role of small polaron formation in the photoexcited state and how this affects the photoconversion efficiency has yet to be determined. Here, transient femtosecond extreme-ultraviolet measurements suggest that small polaron localization is responsible for the ultrafast trapping of photoexcited carriers in haematite (α-Fe2O3). Small polaron formation is evidenced by a sub-100 fs splitting of the Fe 3p core orbitals in the Fe M2,3 edge...
August 2017: Nature Materials
https://www.readbyqxmd.com/read/28689401/hole-hopping-through-tryptophan-in-cytochrome-p450
#12
Maraia E Ener, Harry B Gray, Jay R Winkler
Electron-transfer kinetics have been measured in four conjugates of cytochrome P450 with surface-bound Ru-photosensitizers. The conjugates are constructed with enzymes from Bacillus megaterium (CYP102A1) and Sulfolobus acidocaldarius (CYP119). A W96 residue lies in the path between Ru and the heme in CYP102A1, whereas H76 is present at the analogous location in CYP119. Two additional conjugates have been prepared with (CYP102A1)W96H and (CYP119)H76W mutant enzymes. Heme oxidation by photochemically generated Ru(3+) leads to P450 compound II formation when a tryptophan residue is in the path between Ru and the heme; no heme oxidation is observed when histidine occupies this position...
July 18, 2017: Biochemistry
https://www.readbyqxmd.com/read/28680452/vertical-leaping-mechanics-of-the-lesser-egyptian-jerboa-reveal-specialization-for-maneuverability-rather-than-elastic-energy-storage
#13
Talia Y Moore, Alberto M Rivera, Andrew A Biewener
BACKGROUND: Numerous historical descriptions of the Lesser Egyptian jerboa, Jaculus jaculus, a small bipedal mammal with elongate hindlimbs, make special note of their extraordinary leaping ability. We observed jerboa locomotion in a laboratory setting and performed inverse dynamics analysis to understand how this small rodent generates such impressive leaps. We combined kinematic data from video, kinetic data from a force platform, and morphometric data from dissections to calculate the relative contributions of each hindlimb muscle and tendon to the total movement...
2017: Frontiers in Zoology
https://www.readbyqxmd.com/read/28675150/ground-state-phase-diagram-fermionic-entanglement-and-kinetically-induced-frustration-in-a-hybrid-ladder-with-localized-spins-and-mobile-electrons
#14
R C P Carvalho, M S S Pereira, I N de Oliveira, J Strečka, M L Lyra
We introduce an exactly solvable hybrid spin-ladder model containing localized nodal Ising spins and interstitial mobile electrons, which are allowed to perform a quantum-mechanical hopping between the ladder's legs. The quantum-mechanical hopping process induces an antiferromagnetic coupling between the ladder's legs that competes with a direct exchange coupling of the nodal spins. The model is exactly mapped onto the Ising spin ladder with temperature-dependent two- and four-spin interactions, which is subsequently solved using the transfer-matrix technique...
September 13, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28665584/geometric-phase-effects-in-nonadiabatic-dynamics-near-conical-intersections
#15
Ilya G Ryabinkin, Loïc Joubert-Doriol, Artur F Izmaylov
Dynamical consideration that goes beyond the common Born-Oppenheimer approximation (BOA) becomes necessary when energy differences between electronic potential energy surfaces become small or vanish. One of the typical scenarios of the BOA breakdown in molecules beyond diatomics is a conical intersection (CI) of electronic potential energy surfaces. CIs provide an efficient mechanism for radiationless electronic transitions: acting as "funnels" for the nuclear wave function, they enable rapid conversion of the excessive electronic energy into the nuclear motion...
June 30, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28618779/photofragmentation-of-tetranitromethane-spin-unrestricted-time-dependent-excited-state-molecular-dynamics
#16
Yulun Han, Bakhtiyor Rasulev, Dmitri S Kilin
In this study, the photofragmentation dynamics of tetranitromethane (TNM) is explored by a spin-unrestricted time-dependent excited-state molecular dynamics (u-TDESMD) algorithm based on Rabi oscillations and principles similar to trajectory surface hopping, with a midintensity field approximation. The leading order process is represented by the molecule undergoing cyclic excitations and de-excitations. During excitation cycles, the nuclear kinetic energy is accumulated to overcome the dissociation barriers in the reactant and a sequence of intermediates...
June 29, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28597848/effects-of-soft-interactions-and-bound-mobility-on-diffusion-in-crowded-environments-a-model-of-sticky-and-slippery-obstacles
#17
Michael W Stefferson, Samantha L Norris, Franck J Vernerey, Meredith D Betterton, Loren E Hough
Crowded environments modify the diffusion of macromolecules, generally slowing their movement and inducing transient anomalous subdiffusion. The presence of obstacles also modifies the kinetics and equilibrium behavior of tracers. While previous theoretical studies of particle diffusion have typically assumed either impenetrable obstacles or binding interactions that immobilize the particle, in many cellular contexts bound particles remain mobile. Examples include membrane proteins or lipids with some entry and diffusion within lipid domains and proteins that can enter into membraneless organelles or compartments such as the nucleolus...
June 29, 2017: Physical Biology
https://www.readbyqxmd.com/read/28581803/electrothermal-transistor-effect-and-cyclic-electronic-currents-in-multithermal-charge-transfer-networks
#18
Galen T Craven, Abraham Nitzan
A theory is developed to describe the coupled transport of energy and charge in networks of electron donor-acceptor sites which are seated in a thermally heterogeneous environment, where the transfer kinetics are dominated by Marcus-type hopping rates. It is found that the coupling of heat and charge transfer in such systems gives rise to exotic transport phenomena which are absent in thermally homogeneous systems and cannot be described by standard thermoelectric relations. Specifically, the directionality and extent of thermal transistor amplification and cyclical electronic currents in a given network can be controlled by tuning the underlying temperature gradient in the system...
May 19, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28507123/large-moment-antiferromagnetic-order-in-overdoped-high-tc-superconductor-154-smfeaso1-x-d-x
#19
Soshi Iimura, Hiroshi Okanishi, Satoru Matsuishi, Haruhiro Hiraka, Takashi Honda, Kazutaka Ikeda, Thomas C Hansen, Toshiya Otomo, Hideo Hosono
In iron-based superconductors, high critical temperature (Tc) superconductivity over 50 K has only been accomplished in electron-doped hREFeAsO (hRE is heavy rare earth (RE) element). Although hREFeAsO has the highest bulk Tc (58 K), progress in understanding its physical properties has been relatively slow due to difficulties in achieving high-concentration electron doping and carrying out neutron experiments. Here, we present a systematic neutron powder diffraction study of (154)SmFeAsO1-x D x , and the discovery of a long-range antiferromagnetic ordering with x ≥ 0...
May 30, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28496411/calf-compression-sleeves-change-biomechanics-but-not-performance-and-physiological-responses-in-trail-running
#20
Hugo A Kerhervé, Pierre Samozino, Fabrice Descombe, Matthieu Pinay, Guillaume Y Millet, Marion Pasqualini, Thomas Rupp
Introduction: The aim of this study was to determine whether calf compression sleeves (CS) affects physiological and biomechanical parameters, exercise performance, and perceived sensations of muscle fatigue, pain and soreness during prolonged (~2 h 30 min) outdoor trail running. Methods: Fourteen healthy trained males took part in a randomized, cross-over study consisting in two identical 24-km trail running sessions (each including one bout of running at constant rate on moderately flat terrain, and one period of all-out running on hilly terrain) wearing either degressive CS (23 ± 2 mmHg) or control sleeves (CON, <4 mmHg)...
2017: Frontiers in Physiology
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