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Related Concept Videos

Atomic Mass01:52

Atomic Mass

Atoms — and the protons, neutrons, and electrons that compose them — are extremely small. For example, a carbon atom weighs less than 2 × 10−23 g. When describing the properties of tiny objects such as atoms, we use appropriately small units of measure, such as the atomic mass unit (amu). The amu was originally defined based on hydrogen, the lightest element, then later in terms of oxygen. Since 1961, it has been defined with regard to the most abundant isotope of carbon, atoms of which are...
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Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Lewis Structures of Molecular Compounds and Polyatomic Ions

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The mass analyzer is a crucial component of the mass spectrometer. In the ionization chamber, the vaporized sample is bombarded with a high-energy electron beam to generate a radical cation and further fragment into neutral molecules, radicals, and cations. A series of negatively charged accelerator plates accelerate the cations into the mass analyzer. The mass analyzer separates ions according to their mass-to-charge (m/z) ratios and then directs them to the detector. The common types of mass...
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Mass Spectrometry: Complex Analysis

Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
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Related Experiment Video

Updated: Jul 19, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

CHAMPION: Chalmers hierarchical atomic, molecular, polymeric and ionic analysis toolkit.

Rasmus Andersson1,2, Fabian Årén1,2, Alejandro A Franco3,4,5,6

  • 1Department of Physics, Chalmers University of Technology, Gothenburg, Sweden.

Journal of Computational Chemistry
|June 12, 2021
PubMed
Summary

CHAMPION is a new software that dynamically detects atomic bonds based on movement, offering insights into chemical structures and properties in liquids and condensed matter. This tool analyzes evolving molecular topologies for a deeper understanding of material behavior.

Keywords:
condensed matterdynamic structure discoveryelectrolyteslithium-ion batteriesmolecular dynamicsstatistical physicsstructuretrajectory analysis

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Last Updated: Jul 19, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

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06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Statistical Physics

Background:

  • Traditional bond detection methods rely on static parameters like distance cut-offs.
  • These static approaches fail to capture the dynamic nature of atomic interactions in condensed matter and liquids.
  • A need exists for methods that analyze time-dependent atomic behavior and evolving molecular structures.

Purpose of the Study:

  • To introduce CHAMPION (Chalmers hierarchical atomic, molecular, polymeric, and ionic analysis toolkit), a novel software for analyzing dynamic atomic bonds.
  • To demonstrate CHAMPION's capability in classifying local graph topologies and analyzing their physicochemical properties.
  • To provide a tool for quantitative and qualitative descriptions of local structure and dynamic processes in condensed matter and electrolytes.

Main Methods:

  • CHAMPION detects time-dependent bonds by analyzing the correlated motion of atom pairs.
  • It classifies the local graph topology around dynamically identified bonds.
  • Physicochemical properties of these evolving topologies are analyzed using statistical physics principles.

Main Results:

  • CHAMPION successfully identifies time-dependent atomic bonds, moving beyond static detection criteria.
  • The software can decompose the global bond graph into dynamically shifting connected components.
  • It enables the analysis of physicochemical properties associated with these dynamic topological changes.

Conclusions:

  • CHAMPION offers a robust methodology for analyzing dynamic atomic interactions in condensed matter and liquids.
  • The software facilitates detailed studies of local structure, speciation, and diffusion processes.
  • CHAMPION provides a powerful new toolkit for computational chemistry and materials science research.