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Related Concept Videos

Types of Damping01:20

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If the amount of damping in a system is gradually increased, the period and frequency start to become affected because damping opposes, and hence slows, the back and forth motion (the net force is smaller in both directions). If there is a very large amount of damping, the system does not even oscillate; instead, it slowly moves toward equilibrium. In brief, an overdamped system moves slowly towards equilibrium, whereas an underdamped system moves quickly to equilibrium but will oscillate about...
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In the real world, oscillations seldom follow true simple harmonic motion. A system that continues its motion indefinitely without losing its amplitude is termed undamped. However, friction of some sort usually dampens the motion, so it fades away or needs more force to continue. For example, a guitar string stops oscillating a few seconds after being plucked. Similarly, one must continually push a swing to keep a child swinging on a playground.
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In an underdamped second-order system, where the damping ratio ζ is between 0 and 1, a unit-step input results in a transfer function that, when transformed using the inverse Laplace method, reveals the output response. The output exhibits a damped sinusoidal oscillation, and the difference between the input and output is termed the error signal. This error signal also demonstrates damped oscillatory behavior. Eventually, as the system reaches a steady state, the error diminishes to zero.
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Distribution and Dispersion00:54

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To understand intra-specific interactions in populations, scientists measure the spatial arrangement of species individuals. This geographic arrangement is known as the species distribution or dispersion. Highly territorial species exhibit a uniform distribution pattern, in which individuals are spaced at relatively equal distances from one another. Species that are highly tied to particular resources, such as food or shelter, tend to concentrate around those resources, and thus exhibit a...
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Eddy currents can produce significant drag on motion, called magnetic damping. For instance, when a metallic pendulum bob swings between the poles of a strong magnet, significant drag acts on the bob as it enters and leaves the field, quickly damping the motion.
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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Adapting Taylor Dispersion to Measure the Dispersion Coefficient of Electrolyte Solutions via an Accessible Microfluidic Setup
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A soft damping function for dispersion corrections with less overfitting.

Umit V Ucak1, Hyunjun Ji1, Yashpal Singh1

  • 1Graduate School of EEWS, KAIST, Daejeon, South Korea.

The Journal of Chemical Physics
|November 10, 2016
PubMed
Summary
This summary is machine-generated.

A new linear soft damping (lsd) function reduces overfitting in dispersion corrections for computational chemistry. This method improves accuracy for atomization energies compared to existing damping functions.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Method development

Background:

  • Empirical dispersion correction schemes are widely used in computational chemistry.
  • These schemes rely on damping functions with adjustable parameters.
  • Existing damping functions can suffer from overfitting, leading to inaccurate results.

Purpose of the Study:

  • To address the overfitting problem in dispersion correction schemes.
  • To introduce a novel damping function, linear soft damping (lsd), with reduced overfitting.
  • To evaluate the performance of lsd against existing methods.

Main Methods:

  • Development of the linear soft damping (lsd) function.
  • Testing lsd using benchmark datasets for thermochemistry, reaction energies, and various intermolecular interactions.
  • Comparison of lsd performance against established damping schemes (lg, BJ).

Main Results:

  • lsd demonstrates comparable performance to lg and BJ for noncovalent interactions (within 1 kcal/mol).
  • lsd shows significantly improved performance for atomization energies (up to 2-6 kcal/mol) compared to lg and BJ.
  • Analysis of unphysical parameters from global optimization supports overfitting in lg and BJ.

Conclusions:

  • The proposed linear soft damping (lsd) function mitigates overfitting issues common in dispersion corrections.
  • lsd offers enhanced accuracy, particularly for atomization energies.
  • This development provides a more reliable tool for computational chemistry applications.