The Unimolecular Loss of HF by Simple Inorganic Ions: A Computational Dynamic Reaction Path Study

2000 ◽  
Vol 6 (1) ◽  
pp. 31-37 ◽  
Author(s):  
Massimiliano Aschi ◽  
Felice Grandinetti
Keyword(s):  
Potential Energy Surfaces ◽  
Degrees Of Freedom ◽  
Reaction Path ◽  
Experimental Studies ◽  
Inorganic Ions ◽  
Translational Energy ◽  
Classical Dynamics ◽  
Dynamic Reaction ◽  
Accurate Analysis ◽  
Hartree Fock

The metastable dissociations of a series of simple inorganic gaseous ions of general formula (H,F,M)+, including NF3H+ (M = NF2), N2F2H+ (M = FN2), F2NOH2+ (M = FNOH) and FNOH+ (M = NO) have been investigated using classical dynamics in order to rationalise their mass-analysed ion kinetic energy (MIKE) spectra which, from earlier experimental studies, showed the systematic loss of neutral hydrofluoric acid, HF, accompanied by a fairly large release of translational energy ( T). All the simulations were initiated in correspondence of the transition structures involved in the above decompositions and expanded on the related Hartree–Fock potential energy surfaces, calculated “on the fly” during the evolution of the trajectories according to the Dynamic Reaction Path methodology. The initial associated momenta were deduced by performing a standard kinetic analysis of the above dissociations taking into account the specific features of the MIKE experiments. For all the above ions, the resulting computed Ts are in reasonable agreement with the experimental values. In addition, from a more accurate analysis of the trajectories, it could be possible to appreciate qualitatively both the specific role of the internal degrees of freedom of the decomposing ions and the dynamic and energetic influence of the HF–M+ ion–neutral complex located between the dissociation products and the tight transition structure involved in the above decompositions.

Quantum simulations

2017 ◽  
Author(s):  
Michael P. Allen ◽  
Dominic J. Tildesley
Keyword(s):  
Ab Initio ◽  
Quantum Monte Carlo ◽  
Degrees Of Freedom ◽  
Small Region ◽  
Time Correlation ◽  
Ab Initio Molecular Dynamics ◽  
Classical Dynamics ◽  
Integral Methods ◽  
Quantum Time ◽  
Low Mass

This chapter covers the introduction of quantum mechanics into computer simulation methods. The chapter begins by explaining how electronic degrees of freedom may be handled in an ab initio fashion and how the resulting forces are included in the classical dynamics of the nuclei. The technique for combining the ab initio molecular dynamics of a small region, with classical dynamics or molecular mechanics applied to the surrounding environment, is explained. There is a section on handling quantum degrees of freedom, such as low-mass nuclei, by discretized path integral methods, complete with practical code examples. The problem of calculating quantum time correlation functions is addressed. Ground-state quantum Monte Carlo methods are explained, and the chapter concludes with a forward look to the future development of such techniques particularly to systems that include excited electronic states.

scholarly journals Model Calibration for a Rigid Hexapod-Based End-Effector with Integrated Force Sensors

Sensors ◽  
2021 ◽  
Vol 21 (10) ◽  
pp. 3537
Author(s):  
Christian Friedrich ◽  
Steffen Ihlenfeldt
Keyword(s):  
Parameter Identification ◽  
Degrees Of Freedom ◽  
Force Measurement ◽  
Experimental Studies ◽  
Measurement Model ◽  
Calibration Procedure ◽  
Force Sensors ◽  
End Effector ◽  
Measurement Models ◽  
Fast Procedure

Integrated single-axis force sensors allow an accurate and cost-efficient force measurement in 6 degrees of freedom for hexapod structures and kinematics. Depending on the sensor placement, the measurement is affected by internal forces that need to be compensated for by a measurement model. Since the parameters of the model can change during machine usage, a fast and easy calibration procedure is requested. This work studies parameter identification procedures for force measurement models on the example of a rigid hexapod-based end-effector. First, measurement and identification models are presented and parameter sensitivities are analysed. Next, two excitation strategies are applied and discussed: identification from quasi-static poses and identification from accelerated continuous trajectories. Both poses and trajectories are optimized by different criteria and evaluated in comparison. Finally, the procedures are validated by experimental studies with reference payloads. In conclusion, both strategies allow accurate parameter identification within a fast procedure in an operational machine state.

scholarly journals Quasi-Lie Brackets and the Breaking of Time-Translation Symmetry for Quantum Systems Embedded in Classical Baths

Symmetry ◽  
2018 ◽  
Vol 10 (10) ◽  
pp. 518 ◽  
Author(s):  
Alessandro Sergi ◽  
Gabriel Hanna ◽  
Roberto Grimaudo ◽  
Antonino Messina
Keyword(s):  
Constant Temperature ◽  
Degrees Of Freedom ◽  
Open Quantum Systems ◽  
Hamiltonian Dynamics ◽  
Quantum Systems ◽  
Classical Dynamics ◽  
Open Quantum ◽  
Time Translation ◽  
Translation Symmetry ◽  
Lie Brackets

Many open quantum systems encountered in both natural and synthetic situations are embedded in classical-like baths. Often, the bath degrees of freedom may be represented in terms of canonically conjugate coordinates, but in some cases they may require a non-canonical or non-Hamiltonian representation. Herein, we review an approach to the dynamics and statistical mechanics of quantum subsystems embedded in either non-canonical or non-Hamiltonian classical-like baths which is based on operator-valued quasi-probability functions. These functions typically evolve through the action of quasi-Lie brackets and their associated Quantum-Classical Liouville Equations, or through quasi-Lie brackets augmented by dissipative terms. Quasi-Lie brackets possess the unique feature that, while conserving the energy (which the Noether theorem links to time-translation symmetry), they violate the time-translation symmetry of their algebra. This fact can be heuristically understood in terms of the dynamics of the open quantum subsystem. We then describe an example in which a quantum subsystem is embedded in a bath of classical spins, which are described by non-canonical coordinates. In this case, it has been shown that an off-diagonal open-bath geometric phase enters into the propagation of the quantum-classical dynamics. Next, we discuss how non-Hamiltonian dynamics may be employed to generate the constant-temperature evolution of phase space degrees of freedom coupled to the quantum subsystem. Constant-temperature dynamics may be generated by either a classical Langevin stochastic process or a Nosé–Hoover deterministic thermostat. These two approaches are not equivalent but have different advantages and drawbacks. In all cases, the calculation of the operator-valued quasi-probability function allows one to compute time-dependent statistical averages of observables. This may be accomplished in practice using a hybrid Molecular Dynamics/Monte Carlo algorithms, which we outline herein.

Balancing Control of a Mobile Manipulator with Two Wheels by an Acceleration-Based Disturbance Observer

2018 ◽  
Vol 15 (03) ◽  
pp. 1850005 ◽  
Author(s):  
Yeong-Geol Bae ◽  
Seul Jung
Keyword(s):  
Disturbance Observer ◽  
Degrees Of Freedom ◽  
Control Method ◽  
Experimental Studies ◽  
Service Robot ◽  
Mobile Manipulator ◽  
Control Performance ◽  
Six Degrees Of Freedom ◽  
Inertia Model ◽  
Balancing Control

This paper presents the balancing control performance of a mobile manipulator built in the laboratory as a service robot called Korean robot worker (KOBOKER). The robot is designed and implemented with two wheels as a mobile base and two arms with six degrees-of-freedom each. Kinematics and dynamics of the robot are analyzed. For the balancing control performance, two wheels are controlled independently by the time-delayed control method based on the inertia model of the robot. The acceleration information obtained directly from the sensor is used for the modified disturbance observer structure called an acceleration-based disturbance observer (AbDOB). Experimental studies of the balancing control of the robot are conducted to compare the control performances by both a PID control method and an AbDOB.

scholarly journals 3DOF Ultrasonic Motor with Two Piezoelectric Rings

Sensors ◽  
2020 ◽  
Vol 20 (3) ◽  
pp. 834 ◽  
Author(s):  
Vytautas Jūrėnas ◽  
Gražvydas Kazokaitis ◽  
Dalius Mažeika
Keyword(s):  
Numerical Simulation ◽  
Magnetic Dipole ◽  
Attitude Control ◽  
Degrees Of Freedom ◽  
High Reliability ◽  
Experimental Studies ◽  
Main Idea ◽  
Ultrasonic Motor ◽  
Response Analysis ◽  
Magnetic Sphere

A novel design of a multiple degrees of freedom (multi-DOF) piezoelectric ultrasonic motor (USM) is presented in the paper. The main idea of the motor design is to combine the magnetic sphere type rotor and two oppositely placed ring-shaped piezoelectric actuators into one mechanism. Such a structure increases impact force and allows rotation of the sphere with higher torque. The main purpose of USM development was to design a motor for attitude control systems used in small satellites. A permanent magnetic sphere with a magnetic dipole is used for orientation and positioning when the sphere is rotated to the desired position and the magnetic field synchronizes with the Earth’s magnetic dipole. Also, the proposed motor can be installed and used for robotic systems, laser beam manipulation, etc. The system has a minimal number of components, small weight, and high reliability. Numerical simulation and experimental studies were used to verify the operating principles of the USM. Numerical simulation of a piezoelectric actuator was used to perform modal frequency and harmonic response analysis. Experimental studies were performed to measure both mechanical and electrical characteristics of the piezoelectric motor.

Prediction of the Behavior of Dynamically Actuated DE Roll-Actuators Using Equivalent Circuits

2020 ◽  
Author(s):  
Petko Bakardjiev ◽  
Uwe Marschner ◽  
Markus Franke ◽  
Andreas Richter ◽  
Ercan M. Altinsoy
Keyword(s):  
Degrees Of Freedom ◽  
Model Updating ◽  
Experimental Studies ◽  
Axial Direction ◽  
Dielectric Elastomer ◽  
Design Parameters ◽  
Interface Circuits ◽  
Efficient Manner ◽  
Dielectric Elastomer Actuators ◽  
Conventional Systems

Abstract Dielectric elastomer actuators show suitable properties to be utilized for dynamic applications, e.g. speakers, shakers and pumps, with possible benefits to existing conventional systems. In this work a method to predict the performance of dynamically actuated dielectric-elastomer roll-actuators (DERA) depending on both, material and design parameters is presented. It incorporates in combination analytical computation, FEM, as well as electromechanical networks and considers a large variety of material configurations with a multitude of constructional degrees of freedom. DERA in push-configuration exhibit a distinct modal behavior in axial direction depending on the boundary conditions and loading at the actuators end terminals, which is described sufficiently by a one-dimensional longitudinal waveguide model. Several DERA were designed, manufactured and tested. The experimental studies were in good agreement with the made predictions. They allowed for further refinement regarding interface circuits and model updating, such as the estimation of inaccessible parameters (e. g. damping coefficients). The presented model allows for extensive parameter studies and the development of tailor-made actuators for given application in a very time efficient manner.

scholarly journals Using a Redundant User Interface in Teleoperated Surgical Systems for Task Performance Enhancement

Robotica ◽  
2020 ◽  
Vol 38 (10) ◽  
pp. 1880-1894 ◽  
Author(s):  
Ali Torabi ◽  
Mohsen Khadem ◽  
Koroush Zareinia ◽  
Garnette Roy Sutherland ◽  
Mahdi Tavakoli
Keyword(s):  
Degrees Of Freedom ◽  
Performance Enhancement ◽  
Null Space ◽  
Experimental Studies ◽  
Geometric Interpretation ◽  
Slave System ◽  
Surgical Robots ◽  
Control Effort ◽  
User Simulation ◽  
Master Slave System

SUMMARYThe enhanced dexterity and manipulability offered by master–slave teleoperated surgical systems have significantly improved the performance and safety of minimally invasive surgeries. However, effective manipulation of surgical robots is sometimes limited due to the mismatch between the slave and master robots’ kinematics and workspace. The purpose of this paper is first to formulate a quantifiable measure of the combined master–slave system manipulability. Next, we develop a null-space controller for the redundant master robot that employs the proposed manipulability index to enhance the performance of teleoperation tasks by matching the kinematics of the redundant master robot with the kinematics of the slave robot. The null-space controller modulates the redundant degrees of freedom of the master robot to reshape its manipulability ellipsoid (ME) towards the ME of the slave robot. The ME is the geometric interpretation of the kinematics of a robot. By reshaping the master robot’s manipulability, we match the master and slave robots’ kinematics. We demonstrate that by using a redundant master robot, we are able to enhance the master–slave system manipulability and more intuitively transfer the slave robot’s dexterity to the user. Simulation and experimental studies are performed to validate the performance of the proposed control strategy. Results demonstrate that by employing the proposed manipulability index, we can enhance the user’s control over the force/velocity of a surgical robot and minimize the user’s control effort for a teleoperated task.

scholarly journals The Ground-State Calculations for Some Nuclei by Mesonic Potential of Nucleon-Nucleon Interaction

2020 ◽  
Vol 2020 ◽  
pp. 1-15
Author(s):  
K. M. Hanna ◽  
S. H. M. Sewailem ◽  
R. Hussien ◽  
L. I. Abou-Salem ◽  
Asmaa G. Shalaby
Keyword(s):  
Ground State ◽  
Degrees Of Freedom ◽  
Vector Fields ◽  
Theoretical Models ◽  
Nucleon Nucleon ◽  
Particle Energy ◽  
Exchange Potential ◽  
Hartree Fock ◽  
Scalar And Vector Fields ◽  
Nucleon Nucleon Interaction

The interaction of nucleon-nucleon (NN) has certain physical characteristics, indicated by nucleon, and meson degrees of freedom. The main purpose of this work is calculating the ground-state energies of  12H and  24He through the two-body system with the exchange of mesons (π, σ, and ω) that mediated between two nucleons. This paper investigates the NN interaction based on the quasirelativistic decoupled Dirac equation and self-consistent Hartree-Fock formulation. We construct a one-boson exchange potential (OBEP) model, where each nucleon is treated as a Dirac particle and acts as a source of pseudoscalar, scalar, and vector fields. The potential in the present work is analytically derived with two static functions of meson, the single-particle energy-dependent (SPED) and generalized Yukawa (GY) functions; the parameters used in meson functions are just published ones (mass, coupling constant, and cutoff parameters). The theoretical results are compared to other theoretical models and their corresponding experimental data; one can see that the SPED function gives more satisfied agreement than the GY function in the case of the considered nuclei.

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