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相关概念视频

Electron Orbital Model01:18

Electron Orbital Model

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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
67.6K
Subatomic Particles03:37

Subatomic Particles

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Dalton was only partially correct about the particles that make up matter. All matter is composed of atoms, and atoms are composed of three smaller subatomic particles: protons, neutrons, and electrons. These three particles account for the mass and the charge of an atom.
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Molecular Models02:00

Molecular Models

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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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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing...
47.1K
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...
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Electron Microscope Tomography and Single-particle Reconstruction01:07

Electron Microscope Tomography and Single-particle Reconstruction

2.0K
Transmission electron microscopy (TEM) can be used to determine the 3D structure of biological samples with the help of techniques such as electron microscope tomography and single-particle reconstruction. While single-particle reconstruction can examine macromolecules and macromolecular complexes in vitro conditions only, tomography permits the study of cell components or small cells in vivo.
Electron Tomography
Electron tomography can be performed either in TEM or STEM (scanning transmission...
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相关实验视频

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A Technique to Functionalize and Self-assemble Macroscopic Nanoparticle-ligand Monolayer Films onto Template-free Substrates
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体等离子体纳米粒子的原子学多尺度建模.

Luca Nicoli1, Sveva Sodomaco1, Piero Lafiosca1

  • 1Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

ACS physical chemistry Au
|December 5, 2024
PubMed
概括

一个新的多尺度经典模型准确地模拟了溶液中的等离子纳米粒子的光学特性. 这种方法捕捉了纳米粒子和溶剂之间的关键相互作用,推进了计算化学.

科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 纳米技术纳米技术

背景情况:

  • 等离子纳米粒子 (NP) 具有独特的光学特性,对于各种应用至关重要.
  • 准确地建模溶解NP的光学反应,需要考虑复杂的NP-溶剂相互作用.
  • 现有的方法可能缺乏真实尺寸的精度或效率,溶化等离子体系统.

研究的目的:

  • 提出一种新的,完全原子化的多尺度经典方法,用于模拟化等离子体纳米粒子的光学反应.
  • 为了结合等离子体基质和周围溶剂分子之间的相互相互作用.
  • 为模拟各种等离子体系统提供灵活可靠的方法.

主要方法:

  • 对等离子基板的频率依赖波动电荷和波动双极 (ωFQFμ) 模型的合.
  • 使用可偏振波动电荷 (FQ) 经典力场用于溶解环境.
  • 在一个统一的 ωFQFμ/FQ框架内整合NP辐射和NP溶剂相互作用.

主要成果:

  • FQFμ/FQ方法在复制光学响应方面表现出了显著的准确性.
  • 该模型准确地预测了等离子体共振频率的变化,特别是在亚量子大小的NP中.
  • 在各种溶剂中成功模拟同质和双金属NP,展示了该方法的灵活性.

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结论:

  • 开发的 ωFQFμ/FQ 方法为模拟化等离子体纳米粒子光学性质提供了强大的工具.
  • 这种方法提供了高精度和灵活性,推进了对等离子体系统的计算研究.
  • 该方法得到了验证,并已准备好应用于复杂的NP溶剂系统.