从接口的两个极点重新审视空气-水接口的厚度 键动力学
1Institute of Theoretical Physics, Chinese Academy of Sciences, Zhongguancun East Road 55, 100190 Beijing, China.
Journal of chemical theory and computation
|October 4, 2024
概括
研究人员开发了一种新方法来确定空气-水接口厚度. 该研究表明,键动态在4 Å时汇合,这表明了现实的接口厚度.
科学领域:
- 物理化学 物理化学
- 表面科学是一门学科.
- 水的科学 水的科学
背景情况:
- 空气-水接口表现出独特的特性,包括一个独特的二维键 (HB) 网络和与散装水相比改变的HB动态.
- 精确定义空气-水接口界限及其厚度仍然是一个实验挑战,模拟表明范围约为3-10 Å.
研究的目的:
- 引入一种新的计算方法来测量空气-水接口厚度.
- 通过先进的模拟技术,为界面厚度的确定提供一个新的视角.
- 为了研究键动态和接口厚度之间的关系.
主要方法:
- 利用基于密度函数理论的分子动力学和深潜力分子动力学模拟.
- 模拟接口键动态的两个极端场景,以捕捉现实的行为.
- 计算OH拉伸和自由OH动态的异构衰变,以验证发现.
主要成果:
- 该研究的新方法为空气-水接口厚度测量提供了新的视角.
- 在低估和高估两种场景中,键动态都在4 Å的接口厚度上趋同.
- 这个收点进一步得到了OH拉伸衰变和自由OH动态的计算的支持.
结论:
- 在4 Å的键动态的融合表明了空气-水接口的现实厚度.
- 开发的计算方法提供了一种可靠的方式来确定接口厚度.
- 这些发现证实了在理解界面现象时考虑键动态的重要性.
更多相关视频
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12.8K
14:11Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
26.6K
相关概念视频
IR Spectrum Peak Broadening: Hydrogen Bonding
857
The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular...
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular...
857
Hydrogen Bonds
8.1K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
8.1K
Surface Tension of Fluid
247
Surface tension is a fundamental property of fluids, occurring at the boundary between a liquid and a gas or between two immiscible liquids. This phenomenon arises from the cohesive forces between molecules at the fluid's surface, creating an effect similar to a stretched elastic membrane. Inside each fluid, molecules are equally attracted in all directions by neighboring molecules, but surface molecules experience a net inward force, resulting in surface tension.
Surface tension varies...
Surface tension varies...
247
Cohesion
54.0K
Cohesion is the attraction between molecules of the same type, such as water molecules. Water molecules have an overall neutral charge but are polar molecule. An oxygen atom in one water molecule has a partial negative charge that can bind to a hydrogen atom with a partial positive charge in a second water molecule, forming a hydrogen bond. Each water molecule can form up to four hydrogen bonds with other water molecules. Hydrogen bonds are responsible for water's cohesive nature.
On a...
On a...
54.0K
Surface Tension, Capillary Action, and Viscosity
27.6K
Surface Tension
The various IMFs between identical molecules of a substance are examples of cohesive forces. The molecules within a liquid are surrounded by other molecules and are attracted equally in all directions by the cohesive forces within the liquid. However, the molecules on the surface of a liquid are attracted only by about one-half as many molecules. Because of the unbalanced molecular attractions on the surface molecules, liquids contract to form a shape that minimizes the number...
The various IMFs between identical molecules of a substance are examples of cohesive forces. The molecules within a liquid are surrounded by other molecules and are attracted equally in all directions by the cohesive forces within the liquid. However, the molecules on the surface of a liquid are attracted only by about one-half as many molecules. Because of the unbalanced molecular attractions on the surface molecules, liquids contract to form a shape that minimizes the number...
27.6K
Noncovalent Attractions in Biomolecules
49.4K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
49.4K
