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Related Concept Videos

Parallel Processing01:20

Parallel Processing

The brain processes sensory information rapidly due to parallel processing, which involves sending data across multiple neural pathways at the same time. This method allows the brain to manage various sensory qualities, such as shapes, colors, movements, and locations, all concurrently. For instance, when observing a forest landscape, the brain simultaneously processes the movement of leaves, the shapes of trees, the depth between them, and the various shades of green. This enables a quick and...
High-Performance Liquid Chromatography: Introduction01:11

High-Performance Liquid Chromatography: Introduction

High-performance liquid chromatography(HPLC), formerly referred to as High-pressure liquid chromatography, is a powerful technique used to separate, identify, and quantify components in complex mixtures. The term "high pressure" refers to using high pressure to push the liquid mobile phase through the tightly packed columns.
In HPLC, two phases play a critical role in the separation process:
The Small x Assumption02:20

The Small x Assumption

If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration. This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
Calculating Equilibrium Concentrations02:05

Calculating Equilibrium Concentrations

Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
A more...
Optimizing Chromatographic Separations01:15

Optimizing Chromatographic Separations

Optimizing chromatographic separations is crucial for obtaining clean separations in a minimum amount of time. Optimization is required for several factors, including kinetic effects related to band broadening, plate height, capacity factor, and separation factor.
Band broadening refers to spreading solute bands as they travel through the column. This broadening can impact resolution. Plate height (H) represents the length required for one theoretical plate. A lower plate height corresponds to...
High-Performance Liquid Chromatography: Instrumentation00:57

High-Performance Liquid Chromatography: Instrumentation

High-performance liquid chromatography, or HPLC, is an analytical technique that separates liquid samples under high pressures. An HPLC instrument consists of glass bottles for storing solvents called mobile phase reservoirs. HPLC-grade solvents are used to maintain high purity, and the dissolved gases are removed using a degasser, such as a vacuum pumping system or sparging with helium. The solvents are then pumped into the analytical column using a screw-driven syringe or reciprocating pumps.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

Utilizing high performance computing for chemistry: parallel computational chemistry.

Wibe A de Jong1, Eric Bylaska, Niranjan Govind

  • 1Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA. bert.dejong@pnl.gov

Physical Chemistry Chemical Physics : PCCP
|June 10, 2010
PubMed
Summary
This summary is machine-generated.

High-performance parallel computing is now accessible for computational chemistry research. This review covers current parallel software, hardware/software trends, and their impact on quantum chemistry methods and algorithms.

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Area of Science:

  • Computational Chemistry
  • High-Performance Computing

Background:

  • Parallel hardware is increasingly accessible to computational chemists.
  • The integration of parallel computing platforms is transforming the field.

Purpose of the Study:

  • To review the current landscape of parallel computational chemistry software.
  • To discuss hardware and software trends impacting computational chemistry.
  • To analyze the effects on quantum chemistry methodologies, algorithms, and software development.

Main Methods:

  • Review of existing parallel computational chemistry software.
  • Analysis of hardware and software trends in high-performance computing.
  • Discussion of the implications for quantum chemistry algorithms and development.

Main Results:

  • Overview of current parallel computational chemistry software capabilities.
  • Identification of key hardware and software trends.
  • Assessment of the influence of these trends on quantum chemistry.

Conclusions:

  • Parallel computing is a significant factor in modern computational chemistry.
  • Understanding trends is crucial for future software and methodology development.
  • The field is evolving rapidly due to advancements in parallel technologies.