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Routh-Hurwitz Criterion II01:19

Routh-Hurwitz Criterion II

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In the application of the Routh-Hurwitz criterion, two specific scenarios can arise that complicate stability analysis.
The first scenario occurs when a singular zero appears in the first column of the Routh table. This situation creates a division by zero issues. To resolve this, a small positive or negative number, denoted as epsilon (∈), is substituted for the zero. The stability analysis proceeds by assuming a sign for ∈. If ∈ is positive, any sign change in the first...
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An experiment often consists of more than a single step. In this case, measurements at each step give rise to uncertainty. Because the measurements occur in successive steps, the uncertainty in one step necessarily contributes to that in the subsequent step. As we perform statistical analysis on these types of experiments, we must learn to account for the propagation of uncertainty from one step to the next. The propagation of uncertainty depends on the type of arithmetic operation performed on...
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Theorems of Pappus and Guldinus: Problem Solving01:12

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Pappus and Guldinus's theorems are powerful mathematical principles that are used for finding the surface area and volume of composite shapes. For example, consider a cylindrical storage tank with a conical top. Finding the surface area or volume can be challenging for such complex shapes. These theorems are particularly useful in calculating the volume and surface area of such systems. Here, the cylindrical storage tank with a conical top can be broken down into two simple shapes: a...
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Radical Chain-Growth Polymerization: Chain Branching01:17

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The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
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Determination of Pi Terms01:15

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The Buckingham Pi theorem is a valuable method in dimensional analysis, reducing complex relationships between variables into dimensionless terms. Relevant variables in analyzing the lift force on an airplane wing include lift force, air density, wing area, aircraft velocity, and air viscosity. Expressing each variable in terms of fundamental dimensions — mass, length, and time — provides a consistent foundation for constructing these dimensionless terms.
The theorem indicates that...
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Polymer Classification: Architecture01:14

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Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...
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Related Experiment Video

Updated: Oct 21, 2025

Author Spotlight: Universal Molecular Retention with 11-Fold Expansion Microscopy
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Permutationally Invariant Polynomial Expansions with Unrestricted Complexity.

Daniel R Moberg1, Ahren W Jasper1

  • 1Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.

Journal of Chemical Theory and Computation
|September 1, 2021
PubMed
Summary

A new strategy enables constructing permutationally invariant polynomial (PIP) expansions for chemical systems. This method accurately predicts chemical dynamics and kinetics for complex systems, advancing computational chemistry.

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Area of Science:

  • Computational Chemistry
  • Chemical Physics
  • Theoretical Chemistry

Background:

  • Accurate potential energy surfaces are crucial for simulating chemical dynamics.
  • Constructing these surfaces for complex systems with many atoms and degrees of freedom is challenging.
  • Ensuring permutationally invariant properties is essential for chemical accuracy.

Purpose of the Study:

  • To present a general strategy for constructing and validating permutationally invariant polynomial (PIP) expansions for chemical systems of any stoichiometry.
  • To demonstrate the strategy's applicability to various gas-phase dynamics and kinetics problems.
  • To provide a robust computational tool for simulating complex reactive systems.

Main Methods:

  • Development of a general strategy for constructing permutationally invariant polynomial (PIP) expansions.
  • Application to 30 systems with up to 15 atoms and 39 degrees of freedom.
  • Enforcement of permutational invariance in PIP expansions using petascale computational resources, involving up to 13 million terms and 13 atom types.

Main Results:

  • Demonstrated the strategy's effectiveness for collisional energy-transfer, three-body collisions, and nonthermal reactivity.
  • Systematic convergence of in-sample and out-of-sample errors with training data and expansion order.
  • Errors in PIP expansions were shown to predict errors in dynamics for both reactive and nonreactive applications.

Conclusions:

  • The presented strategy provides a robust method for generating accurate PIP expansions for complex chemical systems.
  • The parallelized code facilitates automated PIP generation, handling multiple channels and symmetry constraints.
  • This work enables reliable simulation of complex reactive systems, advancing fields like atmospheric chemistry.