scholarly journals Unavoidable Failure of Point Charge Descriptions of Electronic Density Changes for Out-of-Plane Distortions

2021 ◽  
Author(s):  
Wagner Richter ◽  
Leonardo J. Duarte ◽  
Roy E. Bruns
Keyword(s):  
Point Charge ◽  
Degrees Of Freedom ◽  
Chemical Information ◽  
Atomic Charges ◽  
Electronic Density ◽  
Population Analyses ◽  
Out Of Plane ◽  
Planar Molecules ◽  
Equilibrium Structures ◽  
Infrared Intensities

<div>Population analyses based on point charge approximations accurately estimating the equilibrium dipole moment will systematically fail when predicting infrared intensities of out-of-plane vibrations of planar molecules, whereas models based on both charges and dipoles will always succeed. It is not a matter of how the model is devised, but on its number of degrees of freedom. Population analyses based on point charges are very limited in terms of the amount of meaningful chemical information they provide, whereas models employing both atomic charges and atomic dipoles should be preferred for molecular distortions. A good model should be able to correctly describe not only static, equilibrium structures but also distorted geometries in order to correctly assess information from vibrating molecules. The limitations of point charge models also hold for distortions much larger than those encountered vibrationally.</div>

scholarly journals Unavoidable Failure of Point Charge Descriptions of Electronic Density Changes for Out-of-Plane Distortions

2021 ◽  
Author(s):  
Wagner Richter ◽  
Leonardo J. Duarte ◽  
Roy E. Bruns
Keyword(s):  
Point Charge ◽  
Degrees Of Freedom ◽  
Chemical Information ◽  
Atomic Charges ◽  
Electronic Density ◽  
Population Analyses ◽  
Out Of Plane ◽  
Planar Molecules ◽  
Equilibrium Structures ◽  
Infrared Intensities

<div>Population analyses based on point charge approximations accurately estimating the equilibrium dipole moment will systematically fail when predicting infrared intensities of out-of-plane vibrations of planar molecules, whereas models based on both charges and dipoles will always succeed. It is not a matter of how the model is devised, but on its number of degrees of freedom. Population analyses based on point charges are very limited in terms of the amount of meaningful chemical information they provide, whereas models employing both atomic charges and atomic dipoles should be preferred for molecular distortions. A good model should be able to correctly describe not only static, equilibrium structures but also distorted geometries in order to correctly assess information from vibrating molecules. The limitations of point charge models also hold for distortions much larger than those encountered vibrationally.</div>

scholarly journals Jumping in frogs: assessing the design of the skeletal system by anatomically realistic modeling and forward dynamic simulation

2002 ◽  
Vol 205 (12) ◽  
pp. 1683-1702 ◽  
Author(s):  
William J. Kargo ◽  
Frank Nelson ◽  
Lawrence C. Rome
Keyword(s):  
Degrees Of Freedom ◽  
The Body ◽  
Joint Torque ◽  
Rotational Degree ◽  
Skeletal System ◽  
Dynamic Simulations ◽  
Inverse Dynamic ◽  
Maximal Distance ◽  
Out Of Plane ◽  
Rotational Degrees Of Freedom

SUMMARY Comparative musculoskeletal modeling represents a tool to understand better how motor system parameters are fine-tuned for specific behaviors. Frog jumping is a behavior in which the physical properties of the body and musculotendon actuators may have evolved specifically to extend the limits of performance. Little is known about how the joints of the frog contribute to and limit jumping performance. To address these issues, we developed a skeletal model of the frog Rana pipiens that contained realistic bones, joints and body-segment properties. We performed forward dynamic simulations of jumping to determine the minimal number of joint degrees of freedom required to produce maximal-distance jumps and to produce jumps of varied take-off angles. The forward dynamics of the models was driven with joint torque patterns determined from inverse dynamic analysis of jumping in experimental frogs. When the joints were constrained to rotate in the extension—flexion plane, the simulations produced short jumps with a fixed angle of take-off. We found that, to produce maximal-distance jumping,the skeletal system of the frog must minimally include a gimbal joint at the hip (three rotational degrees of freedom), a universal Hooke's joint at the knee (two rotational degrees of freedom) and pin joints at the ankle,tarsometatarsal, metatarsophalangeal and iliosacral joints (one rotational degree of freedom). One of the knee degrees of freedom represented a unique kinematic mechanism (internal rotation about the long axis of the tibiofibula)and played a crucial role in bringing the feet under the body so that maximal jump distances could be attained. Finally, the out-of-plane degrees of freedom were found to be essential to enable the frog to alter the angle of take-off and thereby permit flexible neuromotor control. The results of this study form a foundation upon which additional model subsystems (e.g. musculotendon and neural) can be added to test the integrative action of the neuromusculoskeletal system during frog jumping.

Energy harvesting from aeroelastic vibrations induced by discrete gust loads

2016 ◽  
Vol 28 (1) ◽  
pp. 47-62 ◽  
Author(s):  
Claudia Bruni ◽  
James Gibert ◽  
Giacomo Frulla ◽  
Enrico Cestino ◽  
Pier Marzocca
Keyword(s):  
Degrees Of Freedom ◽  
Equations Of Motion ◽  
Flow Region ◽  
Rotational Displacement ◽  
Reduced Order ◽  
Piezoelectric Elements ◽  
Out Of Plane ◽  
Gust Loads ◽  
Three Degree Of Freedom ◽  
Euler Bernoulli Beam

This article evaluates the amount of energy that can be extracted from a gust using an aeroelastic energy harvester composed of a flexible wing with attached piezoelectric elements. The harvester operates in a subcritical flow region. It is modeled as a linear Euler–Bernoulli beam sandwiched between two piezoceramics. The extended Hamilton’s principle is used to derive the harvester’s equations of motion and an eigenfunction expansion is used to form a three-degree-of-freedom reduced-order model. The degrees of freedom retained in the model are two flexural degrees for the in-plane and out-of-plane displacements, and a torsional degree for the rotational displacement. Wagner and Küssner functions are used to represent the unsteady aerodynamic and gust loading, respectively. The amount of energy extracted from the system is then compared for two different deterministic gust profiles, 1-COSINE and two sharp-edged gusts forming a square gust, for various magnitudes and durations. The results show that the harvester is able to extract more energy from the square gust profile, although for both profiles the harvester extracts more power after the gust has subsided.

Comparison of Electronic Component Durability Under Uniaxial and Multiaxial Random Vibrations

2014 ◽  
Vol 137 (1) ◽  
Author(s):  
Matthew Ernst ◽  
Ed Habtour ◽  
Abhijit Dasgupta ◽  
Michael Pohland ◽  
Mark Robeson ◽  
...  
Keyword(s):  
Degrees Of Freedom ◽  
Failure Modes ◽  
Accumulation Rate ◽  
Center Of Mass ◽  
Dynamic Environment ◽  
Test Method ◽  
Printed Wiring Board ◽  
Uniaxial Testing ◽  
Out Of Plane ◽  
Wiring Board

Multiaxial and uniaxial vibration experiments were conducted in order to study the differences in failure modes and fatigue life for the two types of excitation. An electrodynamic (ED) shaker capable of controlled vibration in six degrees of freedom (DOF) was employed for the experiments. The test specimen consisted of six large inductors insertion mounted on a printed wiring board (PWB). Average damage accumulation rate (DAR) in the inductor leads was measured for random excitations in-plane, out-of-plane, and both directions simultaneously. Under simultaneous multiaxial excitation, the average DAR was found to be 2.2 times greater than the sum of the in-plane and out-of-plane DARs. The conclusion was that multiple-step sequential uniaxial testing may significantly overestimate the durability of large/heavy structures with high center of mass in a multiaxial dynamic environment. Additionally, a test method utilizing uniaxial vibration along a direction other than the principal directions of the structure was examined. This method was found to have significant limitations, but showed better agreement with simultaneous multiaxial vibration experiments.

A Circumferentially Enhanced Hermite Reproducing Kernel Meshfree Method for Buckling Analysis of Kirchhoff–Love Cylindrical Shells

2015 ◽  
Vol 15 (06) ◽  
pp. 1450090 ◽  
Author(s):  
Dongdong Wang ◽  
Chao Song ◽  
Huikai Peng
Keyword(s):  
Degrees Of Freedom ◽  
Reproducing Kernel ◽  
Virtual Work ◽  
Cylindrical Shells ◽  
Meshfree Method ◽  
Buckling Analysis ◽  
Shape Functions ◽  
Stiffness Matrices ◽  
Strain Smoothing ◽  
Out Of Plane

A circumferentially enhanced Hermite reproducing kernel (HRK) meshfree method is developed for the buckling analysis of Kirchhoff–Love cylindrical shells. In this method, in order to accurately represent the circumferential periodicity of cylindrical shells, the shell mid-surface is first discretized by a set of physical nodes in the two-dimensional parametric space, thereafter another set of dummy nodes are added by a straightforward periodic translation of the physical nodes. Subsequently the meshfree shape functions are constructed using both the physical nodes and the dummy nodes through a periodically linked relationship. The resulting meshfree shape functions exhibit the desired circumferential periodicity. The meshfree shape functions are formulated in the HRK framework which can be degenerated to the standard reproducing kernel (RK) shape functions just by removing the rotational terms. Meanwhile, the cylindrical shell buckling equations are rationally derived from the consistent linearization of the internal virtual work. During the meshfree discretization, the in-plane shell displacements are represented by the conventional RK shape functions, while the out-of-plane shell deflection is approximated by the Hermite meshfree shape functions with both directional and rotational degrees of freedom. The numerical integration of the material as well as the geometric stiffness matrices are carried out by the strain smoothing sub-domain stabilized conforming integration (SSCI) method. Numerical examples show that the proposed approach yields very favorable results for the buckling analysis of cylindrical shells.

Compact design of a novel linear compliant positioning stage with high out-of-plane stiffness and large travel

2017 ◽  
Vol 232 (12) ◽  
pp. 2265-2279
Author(s):  
Hua Liu ◽  
Xin Xie ◽  
Ruoyu Tan ◽  
Dapeng Fan
Keyword(s):  
Degrees Of Freedom ◽  
Compliant Mechanism ◽  
Area Ratio ◽  
Leaf Spring ◽  
Static Stiffness ◽  
Element Analysis ◽  
Compact Size ◽  
Positioning Stage ◽  
Out Of Plane ◽  
Compact Design

Since most of the XY positioning stages with large travel range proposed in previous studies suffer from low out-of-plane stiffness and loose structure, this paper presents a novel two degrees-of-freedom large travel linear compliant positioning stage with high out-of-plane stiffness and compact size. The linear guide compliant mechanism of the stage takes spatial leaf spring parallelograms as the basic units, which are serially connected to obtain large travel, high out-of-plane stiffness, and compact size simultaneously. The theoretical static stiffness and dynamic resonant frequency are obtained by matrix structural analysis. Finite element analysis is carried out to investigate the characteristics of the developed stage. The analytical model is confirmed by experiments. It is noted that the developed stage has a workspace of 4.4 × 7.0 mm2, and the area ratio of workspace to the outer dimension of the stage is 0.16%, which is greater than that of any existing stage reported in the literature. The results of out-of-plane payload tests indicate that the stage can sustain at least 20 kg out-of-plane payload without changing the travel range. And the positioning experiments show that the developed stage is capable of tracking a circle of radius 1.5 mm with 10 µm error and the resolution is less than 2 µm.

scholarly journals Atomic Charges, Surface Electrostatic Potential Analysis, and Bond Order Analysis on Nitriles and Isocyanides

2021 ◽  
Author(s):  
Yanyun Zhao ◽  
Xueli Cheng
Keyword(s):  
Electrostatic Potential ◽  
Bond Order ◽  
Atomic Charges ◽  
Bond Orders ◽  
Potential Analysis ◽  
Order Analysis ◽  
Population Analyses ◽  
Full Optimization ◽  
Global And Local ◽  
Surface Electrostatic Potential

Abstract Isocyanide-nitrile rearrangement has long been a continuing and interesting topic. A series of nitriles and isocyanides with the substituents of R=-AlH2, -BeH, -BH2, -C ≡ CH, -CF3, -CH3, -Cl, -C ≡ N, -COOH, -F, -H, Li, -MgH, -Na, -NH2, -NO2, -OH, -PH2, -SH, -SiH3, -CH = CH2 were investigated systematically based on full optimization at B3LYP-D3(BJ)/def2-QZVP level, and the isomerization energies from R-C ≡ N to :C = N-R were estimated. The substituent effect and bonding characters were analyzed by surface ESP colored van der Waals surfaces in conjunction with the global and local electrostatic extrema, the population analyses in terms of Hirshfeld and ADCH atomic charges, and bond order analyses via Laplacian and fuzzy bond orders.

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