从潜在能源景观的形状来预测离子扩散
Hannes Gustafsson1, Melania Kozdra1, Berend Smit2
1Department of Chemistry─Ångström, Uppsala University, Uppsala SE-751 21, Sweden.
Journal of chemical theory and computation
|December 19, 2023
概括
我们开发了一种快速的方法来计算使用潜在能量场的多粒子系统的扩散系数. 这种方法准确地预测了固体中的离子扩散,优于分子动力学模拟.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 固态物理 固态物理
背景情况:
- 预测晶体固体中的离子扩散对于开发先进的储能材料至关重要.
- 像分子动力学这样的当前方法在计算上昂贵,限制了大规模查.
- 了解扩散机制需要精确计算扩散系数.
研究的目的:
- 提出一种有效的计算方法,用于确定多粒子系统中的扩散系数.
- 通过将该方法应用于无机晶体固体中的离子扩散来验证该方法.
- 建立一个更快和可转移的工作流程,用于选固态离子导体.
主要方法:
- 该方法直接从潜在能量场的几何和拓计算扩散系数.
- 它分析了在晶体结构中迁移的粒子的潜在能量场景.
- 该方法在各种无机晶体固体中对离子扩散进行了测试.
主要成果:
- 该方法预测离子扩散系数在分子动力学模拟的一个数量级内.
- 这种新方法比传统的分子动力学要快几个数量级.
- 工作流显示了对选应用程序的高速和可转移性.
结论:
- 开发的方法提供了一种有效和准确的方法来计算扩散系数.
- 它的速度和可转移性使它成为选固态离子导体候选人的理想选择.
- 这个平台有望提升扩散预测能力,即使是在密度函数理论层面.
更多相关视频
相关概念视频
Pore Transport and Ion-Pair Transport
476
Pore transport and ion-pair formation are critical mechanisms for the absorption and distribution of drugs in the body.
Pore transport, also known as convective transport, is a process where small molecules like urea, water, and sugars rapidly cross cell membranes as though there were channels or pores in the membrane. Although direct microscopic evidence is limited but the concept of pores or channels is widely accepted based on physiological evidence. Despite the lack of direct...
Pore transport, also known as convective transport, is a process where small molecules like urea, water, and sugars rapidly cross cell membranes as though there were channels or pores in the membrane. Although direct microscopic evidence is limited but the concept of pores or channels is widely accepted based on physiological evidence. Despite the lack of direct...
476
Trends in Lattice Energy: Ion Size and Charge
23.9K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
23.9K
Protein Diffusion in the Membrane
4.4K
Proteins show rotational as well as lateral diffusion across the membrane. The lateral diffusion of proteins was confirmed through the cell fusion experiment where mouse and human cells were fused, resulting in hybrid cells. When the human and mouse cells fused, the specific membrane proteins on human and mouse cells were marked with the red and green-fluorescent markers, respectively. Initially, the red and green fluorescence was located on the respective hemisphere of the cell. As time...
4.4K
Diffusion
192.6K
Diffusion is the passive movement of substances down their concentration gradients—requiring no expenditure of cellular energy. Substances, such as molecules or ions, diffuse from an area of high concentration to an area of low concentration in the cytosol or across membranes. Eventually, the concentration will even out, with the substance moving randomly but causing no net change in concentration. Such a state is called dynamic equilibrium, which is essential for maintaining overall...
192.6K
Passive Diffusion: Overview and Kinetics
498
Passive diffusion is a critical process that allows small lipophilic drugs to cross the cell membrane along a concentration gradient. This mechanism's efficiency depends on four primary factors: the membrane's surface area, the drug's lipid-water partition coefficient, the concentration gradient, and the membrane's thickness.
When administered orally, drugs establish a substantial concentration gradient between the gastrointestinal (GI) lumen and the bloodstream, expediting...
When administered orally, drugs establish a substantial concentration gradient between the gastrointestinal (GI) lumen and the bloodstream, expediting...
498
Drug Absorption Mechanism: Passive Membrane Transport
3.9K
Passive transport is a method of drug absorption where small, lipid-soluble drugs can move across the cell membrane. This movement happens along the concentration gradient, which is a natural flow from higher to lower concentration areas. The speed at which the drug moves is directly related to its lipid–water partition coefficient. This means that the more a drug dissolves in lipids, the faster it diffuses or spreads throughout the body. It is important to note that most drugs are either...
3.9K


