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関連する概念動画

Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

2.0K
Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
2.0K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.6K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.6K
Recrystallization: Solid–Solution Equilibria01:10

Recrystallization: Solid–Solution Equilibria

1.1K
Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
1.1K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

42.7K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
42.7K
Complexation Equilibria: Factors Influencing Stability of Complexes01:09

Complexation Equilibria: Factors Influencing Stability of Complexes

380
In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...
380
Solution Equilibrium and Saturation01:59

Solution Equilibrium and Saturation

18.7K
Imagine adding a small amount of sugar to a glass of water, stirring until all the sugar has dissolved, and then adding a bit more. You can repeat this process until the sugar concentration of the solution reaches its natural limit, a limit determined primarily by the relative strengths of the solute-solute, solute-solvent, and solvent-solvent attractive forces. You can be certain that you have reached this limit because, no matter how long you stir the solution, undissolved sugar remains. The...
18.7K

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関連する実験動画

Updated: Jul 11, 2025

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
12:29

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

5.5K

現実世界の条件下での結晶形態の安定性を予測する

Dzmitry Firaha1, Yifei Michelle Liu2, Jacco van de Streek3

  • 1Avant-garde Materials Simulation, Merzhausen, Germany. dzmitry.firaha@avmatsim.eu.

Nature
|November 8, 2023
PubMed
まとめ

精密な自由エネルギー計算により シリコン結晶の形を 確実に選べるようになりました この計算上の進歩は 実験者が結晶構造を予測し制御し 薬の開発を改善するのに役立ちます

さらに関連する動画

Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments
09:52

Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments

Published on: February 4, 2021

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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

8.5K

関連する実験動画

Last Updated: Jul 11, 2025

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
12:29

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

5.5K
Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments
09:52

Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments

Published on: February 4, 2021

2.3K
Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

8.5K

科学分野:

  • クリスタルグラフィー
  • コンピュータ化学
  • 材料科学

背景:

  • 分子結晶の物理化学的性質は,結晶の形に決定的に依存しています.
  • シリコ結晶の形態の選択は,自由エネルギー計算方法の改善により進んでいます.

研究 の 目的:

  • 結晶形態の選択のための in silico 自由エネルギー計算の精度を高める.
  • 固体と固体の間の自由エネルギー差に対する信頼性の高い実験基準を確立する.
  • 水素と無水素の結晶構造を 統一されたエネルギーに統合する

主な方法:

  • 自由エネルギー計算の精度が向上した.
  • 固体と固体間の自由エネルギー差の実験的基準の開発
  • 計算された自由エネルギーの統計的誤差の定量化.
  • 温度と相対湿度に依存するエネルギー環境における水素と無水素の結晶構造のマッピング.

主要な成果:

  • 工業的に重要な化合物の自由エネルギーに対して,1〜2kJ/molの標準誤差を達成した.
  • 異なる水素ステキオメトリーを持つ結晶構造を同じエネルギー景観に配置する方法を開発した.
  • ソルバットを含む多成分システムへの適用性が実証されている.

結論:

  • 強化された計算アプローチは,実験的ニーズと計算能力の間のギャップを大幅に縮小します.
  • クリスタル構造の予測は より信頼性の高い 実行可能な手順に変わります
  • この方法は,結晶形態の選択を指示し,材料科学と薬の開発における制御を確立するのに役立ちます.