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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
21.0K
Structures of Solids02:22

Structures of Solids

14.0K
Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

16.5K
According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
16.5K
Molecular Shapes01:18

Molecular Shapes

56.7K
Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...
56.7K
Molecular Models02:00

Molecular Models

37.9K
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.
37.9K
Atomic Orbitals02:44

Atomic Orbitals

33.2K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
33.2K

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相关实验视频

Updated: Jun 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K

原子化系统的一般化代表性结构.

James M Goff1, Coreen Mullen1,2, Shizhong Yang3

  • 1Center for Computing Research, Sandia National Laboratories, Albuquerque, NM 87185, United States of America.

Journal of physics. Condensed matter : an Institute of Physics journal
|November 26, 2024
PubMed
概括
此摘要是机器生成的。

一种新的通用代表结构 (GRS) 方法产生了捕捉复杂材料特征的小型原子结构. 这种数据驱动的方法有效地代表了各种系统,包括液体和合金,推动了材料的发现.

关键词:
原子集群扩张 原子集群扩张原子结构的生成 原子结构的生成计算材料 计算材料机器学习描述符分子动力学分子动力学

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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相关实验视频

Last Updated: Jun 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

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科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学计算化学
  • 数据科学数据科学数据科学

背景情况:

  • 现有的生成代表性原子结构的方法通常仅限于晶体系统和固定的晶格.
  • 在小型结构中的大型合金中复制化学混乱等基本特征是具有挑战性的.
  • 对原子系统进行更一般的描述需要全面的原子环境描述.

研究的目的:

  • 提出一种新的数据驱动方法,用于生成代表任意物质系统,相或合并的小型原子结构.
  • 通过不将结构限制在固定格子上来克服以前方法的局限性.
  • 为了使高化学和空间复杂性具有代表性的原子结构的高效和系统的生成.

主要方法:

  • 使用原子集群扩张 (ACE) 基础来获得一个完整的原子环境描述符集.
  • 实施通用代表结构 (GRS) 方法,以基于ACE描述符分布生成结构.
  • 采用优化算法,有效地生成各种材料表示.

主要成果:

  • 证明了对晶体系统,无形材料和液体产生系统地可改进的表示的能力.
  • 突出显示了具有同等信息内容的原子化机器学习训练数据集的缩小表示.
  • 展示了液态相的小 (40-72原子) 表示和新型结构生成的潜力.

结论:

  • GRS方法提供了一种强大的,可通用的方法,用于在各种材料类型中创建具有代表性的原子结构.
  • 这种方法比现有的数据驱动和高对称性受限技术具有显著的优势.
  • GRS促进了高效的材料建模,数据压缩和对新型材料结构的探索.