从有限的观测结果中推断相位过渡和临界指数,使用热力学地图
Lukas Herron1,2, Kinjal Mondal1, John S Schneekloth3
1Biophysics Program and Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742.
概括
本研究引入了热力学图 (TM) 以使用有限的数据准确地描述相位过渡. TM有效地预测了复杂系统的融化温度和临界指数等属性.
科学领域:
- 物理化学 物理化学
- 计算生物学 计算生物学
- 统计力学 统计力学
背景情况:
- 阶段过渡是科学学科的基本现象,但难以准确量化.
- 稳定阶段的有限观测数据往往阻碍了过渡动态的精确表征.
研究的目的:
- 开发一种新的计算方法来表征相变的通用属性.
- 为了能够准确地预测热力学属性,即使在不同阶段的稀疏数据.
主要方法:
- 统计力学和分子模拟与基于分数的生成模型的整合.
- 开发热力学图 (TM) 以学习温度依赖的热力学可观测量.
- 应用到像伊辛模型和复杂的生物分子系统 (RNA) 这样的模型.
主要成果:
- 证明TM能够推断相位过渡属性,包括融温度,热容量和临界指数.
- 在没有过渡区域数据的情况下,在Ising模型中成功描述了铁磁相变.
- 对于RNA系统的温度依赖的形态组合和化曲线的有效计算.
结论:
- 热力学图提供了一个强大的框架,用于从有限的观测数据分析相位过渡.
- 这种方法增强了复杂系统的研究,包括具有具有挑战性的能源景观的生物分子.
- TM提供了一种可推广的方法,以提高对相位过渡现象的理解和预测.
更多相关视频
08:55Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
8.5K
10:08Phase Behavior of Charged Vesicles Under Symmetric and Asymmetric Solution Conditions Monitored with Fluorescence Microscopy
Published on: October 24, 2017
9.1K
相关概念视频
Phase Diagram
5.7K
The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
5.7K
Phase Transitions
18.7K
Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
18.7K
Phase Diagrams
39.7K
A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...
39.7K
Heating and Cooling Curves
22.5K
When a substance—isolated from its environment—is subjected to heat changes, corresponding changes in temperature and phase of the substance is observed; this is graphically represented by heating and cooling curves.
For instance, the addition of heat raises the temperature of a solid; the amount of heat absorbed depends on the heat capacity of the solid (q = mcsolidΔT). According to thermochemistry, the relation between the amount of heat absorbed or released by a substance, q, and its...
For instance, the addition of heat raises the temperature of a solid; the amount of heat absorbed depends on the heat capacity of the solid (q = mcsolidΔT). According to thermochemistry, the relation between the amount of heat absorbed or released by a substance, q, and its...
22.5K
pV-Diagrams
4.0K
The pV diagram, which is a graph of pressure versus volume of the gas under study, is helpful in describing certain aspects of the substance. When the substance behaves like an ideal gas, the ideal gas equation describes the relationship between its pressure and volume. On a pV diagram, it is common to plot an isotherm, which is a curve showing p as a function of V with the number of molecules and the temperature fixed. Then, for an ideal gas, the product of the pressure of the gas and its...
4.0K
Phase Transitions: Melting and Freezing
12.3K
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...
12.3K
