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https://www.readbyqxmd.com/read/28208473/non-hermitian-surface-hopping
#1
Xing Gao, Walter Thiel
We present a generalized non-Hermitian equation of motion (nH-EOM) to go beyond standard trajectory surface hopping dynamics. The derivation is based on the Born-Huang expansion of the total wave function and the polar representation of the nuclear factor. The nH-EOM contains two additional terms, a skew symmetry term iΓ with dissipation operator Γ to account for decoherence, and a kinetic-energy renormalization term to account for phase shifts, without destroying the invariance to the choice of representation...
January 2017: Physical Review. E
https://www.readbyqxmd.com/read/28208456/nonequilibrium-steady-states-in-a-closed-inhomogeneous-asymmetric-exclusion-process-with-generic-particle-nonconservation
#2
Bijoy Daga, Souvik Mondal, Anjan Kumar Chandra, Tirthankar Banerjee, Abhik Basu
We study the totally asymmetric exclusion process (TASEP) on a nonuniform one-dimensional ring consisting of two segments having unequal hopping rates, or defects. We allow weak particle nonconservation via Langmuir kinetics (LK), which are parametrized by generic unequal attachment and detachment rates. For an extended defect, in the thermodynamic limit the system generically displays inhomogeneous density profiles in the steady state-the faster segment is either in a phase with spatially varying density having no density discontinuity, or a phase with a discontinuous density changes...
January 2017: Physical Review. E
https://www.readbyqxmd.com/read/28193017/single-particle-tracking-of-peptides-modified-nanocargo-on-lipid-membrane-revealing-bulk-mediated-diffusion
#3
Lin Wei, Zhongju Ye, Yueling Xu, Bo Chen, Edward S Yeung, Lehui Xiao
Understanding the detailed diffusion behavior of the nanocargo on lipid membrane can afford deep insight into the surface chemistry controlled translocation mechanism for the rational design of an efficient delivery system. By tracking the diffusion trajectory of transacting activator of transcription (TAT, a cell penetrating peptide) peptides-modified nanocargo on lipid membrane, bulk-mediated (intermittent hopping) diffusion was observed for the first time after a blended modification of TAT peptides and polyethylene glycol (PEG) molecules onto the nanoparticle surface...
December 20, 2016: Analytical Chemistry
https://www.readbyqxmd.com/read/28186834/elevated-knee-joint-kinetics-and-reduced-ankle-kinetics-are-present-during-jogging-and-hopping-after-achilles-tendon-ruptures
#4
Richard W Willy, Annelie Brorsson, Hayley C Powell, John D Willson, Roy Tranberg, Karin Grävare Silbernagel
BACKGROUND: Deficits in plantarflexor function are common after an Achilles tendon rupture. These deficits may result in an altered distribution of joint loads during lower extremity tasks. HYPOTHESIS: We hypothesized that, regardless of treatment, the Achilles tendon-ruptured limb would exhibit deficits in ankle kinematics and joint power while exhibiting elevated knee joint power and patellofemoral joint loads during walking, jogging, and hopping. We further hypothesized that this loading pattern would be most evident during jogging and hopping...
February 1, 2017: American Journal of Sports Medicine
https://www.readbyqxmd.com/read/28106154/anisotropic-hydrogen-diffusion-in-%C3%AE-zr-and-zircaloy-predicted-by-accelerated-kinetic-monte-carlo-simulations
#5
Yongfeng Zhang, Chao Jiang, Xianming Bai
This report presents an accelerated kinetic Monte Carlo (KMC) method to compute the diffusivity of hydrogen in hcp metals and alloys, considering both thermally activated hopping and quantum tunneling. The acceleration is achieved by replacing regular KMC jumps in trapping energy basins formed by neighboring tetrahedral interstitial sites, with analytical solutions for basin exiting time and probability. Parameterized by density functional theory (DFT) calculations, the accelerated KMC method is shown to be capable of efficiently calculating hydrogen diffusivity in α-Zr and Zircaloy, without altering the kinetics of long-range diffusion...
January 20, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28100050/charge-carrier-hopping-dynamics-in-homogeneously-broadened-pbs-quantum-dot-solids
#6
Rachel H Gilmore, Elizabeth M Y Lee, Mark C Weidman, Adam P Willard, William A Tisdale
Energetic disorder in quantum dot solids adversely impacts charge carrier transport in quantum dot solar cells and electronic devices. Here, we use ultrafast transient absorption spectroscopy to show that homogeneously broadened PbS quantum dot arrays (σhom(2):σinh(2) > 19:1, σinh/kBT < 0.4) can be realized if quantum dot batches are sufficiently monodisperse (δ ≲ 3.3%). The homogeneous line width is found to be an inverse function of quantum dot size, monotonically increasing from ∼25 meV for the largest quantum dots (5...
January 30, 2017: Nano Letters
https://www.readbyqxmd.com/read/28092633/unconventional-superconductivity-in-generalized-hubbard-model-role-of-electron-hole-symmetry-breaking-terms
#7
Marcin M Wysokiński, Jan Kaczmarczyk
We investigate the effect of the electron-hole (e-h) symmetry breaking on d-wave superconductivity induced by non-local effects of correlations in the generalized Hubbard model. The symmetry breaking is introduced in a two-fold manner: by the next-to-nearest neighbor hopping of electrons and by the charge-bond interaction-the off-diagonal term of the Coulomb potential. Both terms lead to a pronounced asymmetry of the superconducting order parameter. The next-to-nearest neighbor hopping enhances superconductivity for h-doping, while diminishes it for e-doping...
March 1, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28045144/adsorbate-interactions-on-the-gan-0001-surface-and-their-effect-on-diffusion-barriers-and-growth-morphology
#8
Manjusha Chugh, Madhav Ranganathan
Studying the adsorbate interactions on a surface helps in understanding the growing surface morphologies and calculating the effective surface diffusion barriers. We study the interaction between Ga-Ga, N-N and Ga-N adatom pairs on the polar GaN(0001) surface using ab initio calculations based on density functional theory. The interaction energy between two adatoms on the surface does not seem to follow definite trends with increasing distance between the adatoms. The presence of a number of possible reconstructions on clean GaN(0001) and periodic effects due to the finite size complicate the analysis of the interactions...
January 18, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28010081/analysis-of-the-lattice-kinetic-monte-carlo-method-in-systems-with-external-fields
#9
Young Ki Lee, Talid Sinno
The lattice kinetic Monte Carlo (LKMC) method is studied in the context of Brownian particles subjected to drift forces, here principally represented by external fluid flow. LKMC rate expressions for particle hopping are derived that satisfy detailed balance at equilibrium while also providing correct dynamical trajectories in advective-diffusive situations. Error analyses are performed for systems in which collections of particles undergo Brownian motion while also being advected by plug and parabolic flows...
December 21, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27997166/operative-mechanism-of-hole-assisted-negative-charge-motion-in-ground-states-of-radical-anion-molecular-wires
#10
Carlos Franco, Paula Mayorga Burrezo, Vega Lloveras, Rubén Caballero, Isaac Alcón, Stefan T Bromley, Marta Mas-Torrent, Fernando Langa, Juan T López Navarrete, Concepciò Rovira, Juan Casado, Jaume Veciana
Charge transfer/transport in molecular wires over varying distances is a subject of great interest. The feasible transport mechanisms have been generally accounted for on the basis of tunneling or superexchange charge transfer operating over small distances which progressively gives way to hopping transport over larger distances. The underlying molecular sequential steps that likely take place during hopping and the operative mechanism occurring at intermediate distances have received much less attention given the difficulty in assessing detailed molecular-level information...
January 18, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/27924259/cation-limited-kinetic-model-for-microbial-extracellular-electron-transport-via-an-outer-membrane-cytochrome-c-complex
#11
REVIEW
Akihiro Okamoto, Yoshihide Tokunou, Junki Saito
Outer-membrane c-type cytochrome (OM c-Cyt) complexes in several genera of iron-reducing bacteria, such as Shewanella and Geobacter, are capable of transporting electrons from the cell interior to extracellular solids as a terminal step of anaerobic respiration. The kinetics of this electron transport has implications for controlling the rate of microbial electron transport during bioenergy or biochemical production, iron corrosion, and natural mineral cycling. Herein, we review the findings from in-vivo and in-vitro studies examining electron transport kinetics through single OM c-Cyt complexes in Shewanella oneidensis MR-1...
2016: Biophysics and Physicobiology
https://www.readbyqxmd.com/read/27872403/biomechanical-analysis-of-weighted-ball-exercises-for-baseball-pitchers
#12
Glenn S Fleisig, Alek Z Diffendaffer, Kyle T Aune, Brett Ivey, Walter A Laughlin
BACKGROUND: Weighted-ball throwing programs are commonly used in training baseball pitchers to increase ball velocity. The purpose of this study was to compare kinematics and kinetics among weighted-ball exercises with values from standard pitching (ie, pitching standard 5-oz baseballs from a mound). HYPOTHESIS: Ball and arm velocities would be greater with lighter balls and joint kinetics would be greater with heavier balls. STUDY DESIGN: Controlled laboratory study...
November 21, 2016: Sports Health
https://www.readbyqxmd.com/read/27835008/from-a-quasimolecular-band-insulator-to-a-relativistic-mott-insulator-in-t_-2g-5-systems-with-a-honeycomb-lattice-structure
#13
Beom Hyun Kim, Tomonori Shirakawa, Seiji Yunoki
The t_{2g} orbitals of an edge-shared transition-metal oxide with a honeycomb lattice structure form dispersionless electronic bands when only hopping mediated by the edge-sharing oxygens is accessible. This is due to the formation of isolated quasimolecular orbitals (QMOs) in each hexagon, introduced recently by Mazin et al. [Phys. Rev. Lett. 109, 197201 (2012)], which stabilizes a band insulating phase for t_{2g}^{5} systems. However, with the help of the exact diagonalization method to treat the electron kinetics and correlations on an equal footing, we find that the QMOs are fragile against not only the spin-orbit coupling (SOC) but also the Coulomb repulsion...
October 28, 2016: Physical Review Letters
https://www.readbyqxmd.com/read/27799670/correlation-between-hip-function-and-knee-kinematics-evaluated-by-three-dimensional-motion-analysis-during-lateral-and-medial-side-hopping
#14
Hiromitsu Itoh, Kohei Takiguchi, Yohei Shibata, Satoshi Okubo, Shinichi Yoshiya, Ryosuke Kuroda
[Purpose] Kinematic and kinetic characteristics of the limb during side-hopping and hip/knee interaction during this motion have not been clarified. The purposes of this study were to examine the biomechanical parameters of the knee during side hop and analyze its relationship with clinical measurements of hip function. [Subjects and Methods] Eleven male college rugby players were included. A three-dimensional motion analysis system was used to assess motion characteristics of the knee during side hop. In addition, hip range of motion and muscle strength were evaluated...
September 2016: Journal of Physical Therapy Science
https://www.readbyqxmd.com/read/27770784/effects-of-two-neuromuscular-training-programs-on-running-biomechanics-with-load-carriage-a-study-protocol-for-a-randomised-controlled-trial
#15
Bernard X W Liew, Susan Morris, Justin W L Keogh, Brendyn Appleby, Kevin Netto
BACKGROUND: In recent years, athletes have ventured into ultra-endurance and adventure racing events, which tests their ability to race, navigate, and survive. These events often require race participants to carry some form of load, to bear equipment for navigation and survival purposes. Previous studies have reported specific alterations in biomechanics when running with load which potentially influence running performance and injury risk. We hypothesize that a biomechanically informed neuromuscular training program would optimize running mechanics during load carriage to a greater extent than a generic strength training program...
October 22, 2016: BMC Musculoskeletal Disorders
https://www.readbyqxmd.com/read/27757291/musculoskeletal-screening-and-functional-testing-considerations-for-basketball-athletes
#16
Stephen P Bird, William J Markwick
BACKGROUND AND PURPOSE: Youth participation in basketball is on the rise, with basketball one of the top five participation sports in Australia. With increased participation there is a need for greater awareness of the importance of the pre-participation examination, including musculoskeletal screening and functional performance testing as part of a multidisciplinary approach to reducing the risk for future injuries. As majority of all basketball injuries affect the lower extremities, pre-participation musculoskeletal screening and functional performance testing should assess fundamental movement qualities throughout the kinetic chain with an emphasis on lower extremity force characteristics, specifically eccentric loading tasks...
October 2016: International Journal of Sports Physical Therapy
https://www.readbyqxmd.com/read/27723976/mechanism-of-facilitated-diffusion-during-dna-search-in-crowded-environments
#17
Dana Krepel, David Gomez, Stefan Klumpp, Yaakov Levy
The key feature explaining the rapid recognition by a protein of its DNA target site lies in the combination of one- and three-dimensional (1D and 3D) diffusion, which allows efficient scanning of the many alternative sites. This facilitated diffusion mechanism is expected to be affected by cellular conditions, particularly crowding, given that up to 40% of the total cellular volume may by occupied by macromolecules. Using coarse-grained molecular dynamics and Monte-Carlo simulations, we show that the crowding particles can enhance facilitated diffusion and accelerate search kinetics...
October 10, 2016: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/27704839/that-little-extra-kick-non-adiabatic-effects-in-acetaldehyde-photodissociation
#18
Jordan C Vincent, Mikko Muuronen, Kirk C Pearce, Luke N Mohanam, Enrico Tapavicza, Filipp Furche
The effect of non-adiabatic transitions on branching ratios, kinetic and internal energy distribution of fragments, and reaction mechanisms observed in acetadehyde photodissociation is investigated by non-adiabatic molecular dynamics (NAMD) simulations using time-dependent hybrid density functional theory and Tully surface hopping. Homolytic bond breaking is approximately captured by allowing spin symmetry to break. The NAMD simulations reveal that non-adiabatic transitions selectively enhance the kinetic energy of certain internal degrees of freedom within approximately 50 fs...
October 5, 2016: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/27669448/knee-joint-loading-during-single-leg-forward-hopping
#19
Rebecca L Krupenevich, Alison L Pruziner, Ross H Miller
: Increased or abnormal loading on the intact limb is thought to contribute to the relatively high risk of knee osteoarthritis in this limb for individuals with unilateral lower limb loss. This theory has been assessed previously by studying walking, but knee joint loading during walking is often similar between individuals with and without limb loss, prompting assessment of other movements that may place unusual loads on the knee. One such movement, hopping, is a form of locomotion that individuals with unilateral lower limb loss may situationally use instead of walking, but the mechanical effects of hopping on the intact limb are unknown...
February 2017: Medicine and Science in Sports and Exercise
https://www.readbyqxmd.com/read/27539507/evidence-based-clinical-practice-update-practice-guidelines-for-anterior-cruciate-ligament-rehabilitation-based-on-a-systematic-review-and-multidisciplinary-consensus
#20
Nicky van Melick, Robert E H van Cingel, Frans Brooijmans, Camille Neeter, Tony van Tienen, Wim Hullegie, Maria W G Nijhuis-van der Sanden
AIM: The Royal Dutch Society for Physical Therapy (KNGF) instructed a multidisciplinary group of Dutch anterior cruciate ligament (ACL) experts to develop an evidence statement for rehabilitation after ACL reconstruction. DESIGN: Clinical practice guideline underpinned by systematic review and expert consensus. DATA SOURCES: A multidisciplinary working group and steering group systematically reviewed the literature and wrote the guideline...
December 2016: British Journal of Sports Medicine
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