在液态水中核化六角冰 (Ih)
Ravi Radhakrishnan1, Bernhardt L Trout
1Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA.
Journal of the American Chemical Society
|June 19, 2003
概括
研究人员观察到水结成冰的难以捉摸的核化过程 (Ih). 通过使用先进的蒙特卡洛模拟,他们详细描述了从液态到结晶固态的过渡.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 计算物理 计算物理
背景情况:
- 核化,即从超冷的流体中形成稳定的晶体固体,很难通过实验和计算来研究.
- 关键核的统计性质和短暂存在导致现有数据和模拟结果存在重大不确定性.
研究的目的:
- 在环境条件下提供液态水结过程中核化过程的详细和定量准确的观察.
- 在相位过渡过程中,描述液态水和冰 (Ih) 之间的中间状态.
主要方法:
- 使用非博尔兹曼抽样蒙特卡洛方法.
- 采用一组顺序参数来统计地描述系统的晶度.
- 在液态水转化为冰 (Ih) 过渡过程中分析了中间状态.
主要成果:
- 在结过程中获得了系统属性的统计平均描述.
- 描述了系统在液态水和冰之间的中间状态的顺序 (Ih).
- 提供了对水核化过程的定量观察.
结论:
- 这项研究成功地描述了水结成冰的核化过程 (Ih).
- 采用的方法提供了一种新的方法来研究难以捉摸的相位过渡.
- 这项工作增强了对凝聚物质系统中的结晶的理解.
相关概念视频
States of Water
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Water freezes when the intermolecular forces are greater than the kinetic energy. Unlike most other substances, water is less dense in its solid state than in its liquid state. This is because each water molecule can form...
Water freezes when the intermolecular forces are greater than the kinetic energy. Unlike most other substances, water is less dense in its solid state than in its liquid state. This is because each water molecule can form...
Intermolecular Forces
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Phase Transitions: Melting and Freezing
Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
Molecular and Ionic Solids
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Ionic Crystal Structures
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Intermolecular Forces
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...


