scholarly journals A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1A′)

2019 ◽  
Vol 21 (40) ◽  
pp. 22308-22319 ◽  
Author(s):  
Chao He ◽  
Long Zhao ◽  
Aaron M. Thomas ◽  
Galiya R. Galimova ◽  
Alexander M. Mebel ◽  
...  
Keyword(s):  
Atomic Hydrogen ◽  
Mass Velocity ◽  
Computational Study ◽  
Center Of Mass ◽  
Reaction Dynamics ◽  
Contour Maps

Center-of-mass velocity flux contour maps for the reactions of 1-propynyl with ethylene for the atomic hydrogen loss leading to 1-penten-3-yne.

Momentum Removal to Obtain the Position-Dependent Diffusion Constant in Constrained Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Kazushi Fujimoto ◽  
Tetsuro Nagai ◽  
Tsuyoshi Yamaguchi
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Mass Velocity ◽  
Center Of Mass ◽  
Heterogeneous Systems ◽  
Diffusion Constant ◽  
Dynamics Simulation ◽  
Coulombic Interaction ◽  
Ewald Method ◽  
Theoretical Predictions

<div>The position-dependent diffusion coefficient along with free energy profile are important parameters needed to study mass transport in heterogeneous systems such as biological and polymer membranes, and molecular dynamics (MD) calculation is a popular tool to obtain them. Among many methodologies, the Marrink-Berendsen (MB) method is often employed to calculate the position-dependent diffusion coefficient, in which the autocorrelation function of the force on a fixed molecule is related to the friction on the molecule. However, the diffusion coefficient is shown to be affected by the period of the removal of the center-of-mass velocity, which is necessary when performing MD calculations using the Ewald method for Coulombic interaction. We have clarified theoretically in this study how this operation affects the diffusion coefficient calculated by the MB method, and the theoretical predictions are proven by MD calculations. Therefore, we succeeded in providing guidance on how to select an appropriate the period of the removal of the center-of-mass velocity in estimating the position-dependent diffusion coefficient by the MB method. This guideline is applicable also to the Woolf-Roux method.</div>

High Velocity Spectroscopic Binary Orbits from Photoelectric Radial Velocities: BD+20 5152, a Possible Triple System

2010 ◽  
Vol 19 (3-4) ◽  
Author(s):  
J. Sperauskas ◽  
A. Bartkevičius ◽  
R. P. Boyle ◽  
V. Deveikis
Keyword(s):  
Radial Velocity ◽  
Proper Motion ◽  
High Velocity ◽  
Triple System ◽  
Mass Velocity ◽  
Center Of Mass ◽  
Primary Component ◽  
Eccentric Orbit ◽  
Velocity Measurements ◽  
Spectroscopic Binary

AbstractThe spectroscopic orbit of a high proper motion star, BD+20 5152, is calculated from 34 CORAVEL-type radial velocity measurements. The star has a slightly eccentric orbit with a period of 5.70613 d, half-amplitude of 47.7 km/s and eccentricity of 0.049. The center-of-mass velocity of the system is -24.3 km/s. BD+20 5152 seems to be a triple system consisting of a G8 dwarf as a primary component and of two K6-M0 dwarfs as secondary and tertiary components. This model is based on the analysis of its UBVRI and JHK magnitudes. According to the SuperWASP photometry, spots on the surface of the primary are suspected. The excessive brightness in the Galex FUV and NUV magnitudes and a non-zero eccentricity suggest the age of this system to be less than 1 Gyr.

Ground reaction force and center of mass velocity during turning

2014 ◽  
Vol 39 ◽  
pp. S11-S12 ◽  
Author(s):  
Philippe C. Dixon ◽  
Julie Stebbins ◽  
Tim Theologis ◽  
Amy B. Zavatsky
Keyword(s):  
Ground Reaction Force ◽  
Mass Velocity ◽  
Center Of Mass ◽  
Reaction Force

A Spring-Mass Model of Locomotion With Full Asymptotic Stability

2011 ◽  
Author(s):  
Zhuohua Shen ◽  
Justin Seipel
Keyword(s):  
Mass Velocity ◽  
Inverted Pendulum ◽  
Center Of Mass ◽  
Legged Locomotion ◽  
Reduced Model ◽  
Asymptotically Stable ◽  
Slip Model ◽  
Mass Model ◽  
Improved Stability ◽  
Spring Loaded Inverted Pendulum

A reduced model of legged locomotion, called the Spring Loaded Inverted Pendulum (SLIP) has previously been developed to predict the dynamics of locomotion. However, due to energy conservation, the SLIP model can only be partially asymptotically stable in the center-of-mass velocity. The more recently developed Clock-Torqued Spring Loaded Inverted Pendulum (CT-SLIP) model is fully asymptotically stable, and has a significantly larger stability basin than SLIP, but requires more than twice as many parameters. To more completely explore the parameter space and understand the reason for improved stability, we develop and analyze a further reduced model called the Forced-Damped Spring Loaded Inverted Pendulum (FD-SLIP) model.

Hierarchical goal effects on center of mass velocity and eye fixations during gait

2020 ◽  
Vol 238 (11) ◽  
pp. 2433-2443 ◽  
Author(s):  
Mohammad R. Saeedpour-Parizi ◽  
Shirin E. Hassan ◽  
Tayebeh Baniasadi ◽  
Kelly J. Baute ◽  
John B. Shea
Keyword(s):  
Mass Velocity ◽  
Center Of Mass ◽  
Eye Fixations
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