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Related Concept Videos

Atomic Absorption Spectroscopy: Lab01:21

Atomic Absorption Spectroscopy: Lab

1.2K
For AAS measurements, samples must be introduced as clear solutions, often requiring extensive preliminary treatment to dissolve materials like soils, animal tissues, and minerals. Common methods for sample preparation include treatment with hot mineral acids, wet ashing, combustion in closed containers, high-temperature ashing, or fusion with reagents.
 Solutions containing organic solvents, such as low-molecular-mass alcohols, esters, or ketones, enhance absorbances by increasing...
1.2K
Atomic Absorption Spectroscopy: Atomization Methods01:25

Atomic Absorption Spectroscopy: Atomization Methods

1.7K
Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
1.7K
Atomic Absorption Spectroscopy: Instrumentation01:22

Atomic Absorption Spectroscopy: Instrumentation

1.9K
An atomic absorption spectrophotometer (AAS) comprises several components: a radiation source, an atomizer, a monochromator, and a detector. The radiation source can be a hollow-cathode lamp (HCL) or an electrodeless-discharge lamp (EDL), both of which provide a narrow emission line of the required wavelength. However, some instruments use continuum sources and high-resolution monochromators to achieve a narrow range of radiation.
The atomizer used in AAS can be either a flame atomizer or an...
1.9K
Atomic Absorption Spectroscopy: Overview01:27

Atomic Absorption Spectroscopy: Overview

3.9K
Atomic absorption spectroscopy (AAS) is a technique used to analyze elements by measuring electromagnetic radiation (EMR) absorbed by atoms, which causes them to transition to a higher-energy orbit. The most crucial step in AAS is atomization, where the analyte is converted into gas-phase atoms, typically through a flame or furnace. Some of these atoms become thermally excited in the flame, while most remain in the ground state.
When irradiated by EMR of a particular wavelength, these...
3.9K
Atomic Fluorescence Spectroscopy01:29

Atomic Fluorescence Spectroscopy

1.0K
Atomic fluorescence spectroscopy (AFS) is an analytical technique that involves the electronic transitions of atoms in a flame, furnace, or plasma being excited by electromagnetic (EM) radiation. When these atoms absorb energy, they become excited and subsequently release energy as they return to their original state. This emitted light, or "fluorescence," is observed at a right angle to the incident beam. Both absorption and emission processes transpire at distinct wavelengths, which...
1.0K
Atomic Emission Spectroscopy: Overview01:20

Atomic Emission Spectroscopy: Overview

4.0K
Atomic emission spectroscopy (AES) is an analytical technique used to determine the elemental composition of a sample by analyzing the light emitted from excited atoms. In AES, atoms in a sample are excited to higher energy levels by thermal energy from high-temperature sources, such as plasma, arcs, or sparks. When these excited atoms return to lower energy states, they emit light at specific wavelengths characteristic of each element. The resulting atomic emission spectrum, which consists of...
4.0K

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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The atomic simulation environment-a Python library for working with atoms.

Ask Hjorth Larsen1, Jens Jørgen Mortensen, Jakob Blomqvist

  • 1Nano-bio Spectroscopy Group and ETSF Scientific Development Centre, Universidad del País Vasco UPV/EHU, San Sebastián, Spain. Dept. de Ciència de Materials i Química Física & IQTCUB, Universitat de Barcelona, c/ Martí i Franquès 1, 08028 Barcelona, Spain.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 22, 2017
PubMed
Summary
This summary is machine-generated.

The Atomic Simulation Environment (ASE) is a Python-based software for atomistic simulations. It simplifies complex tasks like molecular dynamics and structure optimization through scripting and interfaces to various computational codes.

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Area of Science:

  • Computational materials science
  • Chemical physics
  • Materials informatics

Background:

  • Atomistic simulations are crucial for understanding material properties.
  • Existing software packages can be complex to use and integrate.
  • A need exists for a flexible and user-friendly platform for materials simulations.

Purpose of the Study:

  • To introduce the Atomic Simulation Environment (ASE) as a Python-based software package.
  • To highlight ASE's capabilities in setting up, steering, and analyzing atomistic simulations.
  • To demonstrate how ASE simplifies complex computational tasks.

Main Methods:

  • ASE utilizes the Python programming language for all simulation tasks.
  • It integrates with external electronic structure codes and force fields via a uniform interface.
  • NumPy array library enhances the performance of complex calculations.

Main Results:

  • ASE enables scripting of complex simulation sequences using Python.
  • It provides a unified interface for accessing various computational engines.
  • Modules for structure optimization, molecular dynamics, and nudged elastic band calculations are included.

Conclusions:

  • ASE offers a powerful and flexible environment for atomistic simulations.
  • Its Python-based scripting simplifies complex workflows.
  • ASE facilitates advanced materials research and discovery.