压力对无形原子结构的影响
1Departamento de Física, Facultad de Ciencias Naturales, Matemática y del Medio Ambiente, Universidad Tecnológica Metropolitana, Las Palmeras 3360, Ñuñoa, 7800003, Santiago, Chile. namigo@utem.cl.
Journal of molecular modeling
|August 11, 2025
概括
水静压压缩无形,改变中程原子秩序和连接性. 这种结构变化增加了内部能量并减少了体积,揭示了压缩.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算材料科学科学 计算材料科学
背景情况:
- 无形对水静压的反应对于理解其机械行为至关重要.
- 压力诱导的密度变化显著改变了原子结构和网络连接.
- 研究结构重组可以了解极端条件下的材料特性.
研究的目的:
- 为了研究水静压对无形原子结构的影响.
- 量化中距离顺序,协调数和原子连接的变化.
- 了解与压力诱导压缩相关的能量成本.
主要方法:
- 使用LAMMPS与特索夫电位进行分子动力学模拟.
- 无形样品通过快速冷却制备,并在100K放松.
- 使用辐射分布函数,结合角分布,沃罗诺伊分析和网络分析进行结构分析.
主要成果:
- 水静压导致无形的密集.
- 在中距离范围内观察到重大调整,包括协调和连接变化.
- 压缩导致更简单,更紧的原子配置,增加了内部能量,并减少了原子体积.
结论:
- 无形在水静压下经历了实质性的结构重组.
- 中程订单比短程订单对压力更敏感.
- 这项研究提供了关于无形在压缩下行为的基本见解.
相关概念视频
Structures of Solids
14.7K
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...
14.7K
Polymer Classification: Crystallinity
3.1K
Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
3.1K
Energy Bands in Solids
1.2K
Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
1.2K
Types of Semiconductors
922
Intrinsic semiconductors are highly pure materials with no impurities. At absolute zero, these semiconductors behave as perfect insulators because all the valence electrons are bound, and the conduction band is empty, disallowing electrical conduction. The Fermi level is a concept used to describe the probability of occupancy of energy levels by electrons at thermal equilibrium. In intrinsic semiconductors, the Fermi level is positioned at the midpoint of the energy gap at absolute zero. When...
922
π Electron Effects on Chemical Shift: Overview
1.1K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.1K
Atomic Spectroscopy: Effects of Temperature
457
Atomization, converting samples into gas-phase atoms and ions, is essential for atomic spectroscopy. The flame temperature required for atomization affects the efficiency of the atomic spectroscopic methods by increasing the atomization efficiency and the relative population of the excited and ground states.
At thermal equilibrium, the relative populations of excited and ground state atoms can be estimated using the Maxwell–Boltzmann distribution. For example, an increase in temperature...
At thermal equilibrium, the relative populations of excited and ground state atoms can be estimated using the Maxwell–Boltzmann distribution. For example, an increase in temperature...
457


