一个多尺度的生成模型,以了解域边界中的障碍
Jiadong Dan1,2, Moaz Waqar3,4, Ivan Erofeev1,5
1NUS Centre for Bioimaging Sciences, National University of Singapore, 14 Science Drive 4, Singapore 117557, Singapore.
Science advances
|October 18, 2023
概括
研究人员开发了一种混合生成模型,可以从有限的数据中预测材料领域的边界. 这种方法揭示了管理复杂结构的简单规则,有助于功能性材料设计.
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:
- 在合成材料中识别结构图案和组装规则具有挑战性,特别是有限的原子分辨率显微镜数据.
- 了解域界限对于预测和优化材料性能至关重要.
研究的目的:
- 提出并验证一种混合生成模型,用于预测酸盐酸盐酸盐薄膜中的未见域边界.
- 从简单的局部规则来理解复杂的域边界结构的起源.
主要方法:
- 利用在少数观察结果上训练的混合生成模型.
- 没有第一原则计算或原子学模拟的预测域边界.
- 分析了域边界结构及其对材料性能的潜在影响.
主要成果:
- 成功地预测了酸盐酸薄膜中看不见的域边界.
- 证明了复杂的纳米尺度域界限源于简单的概率局部规则.
- 发现了新的,可的边界图案,可能会影响压电反应.
- 观察到具有高配置的域边界.
结论:
- 简单,可解释的机器学习模型可以描述和理解复杂材料中的混乱.
- 拟议的模型有效地预测了域边界,提供了对其形成的见解.
- 这项工作通过阐明结构复杂性的起源来推进功能性材料设计.
更多相关视频
相关概念视频
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model
322
Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the...
322
Electrostatic Boundary Conditions
481
Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
481
Multicompartment Models: Overview
151
Multicompartment models are mathematical constructs that depict how drugs are distributed and eliminated within the body. They segment the body into several compartments, symbolizing various physiological or anatomical areas connected through drug transfer processes such as absorption, metabolism, distribution, and elimination.
These models offer a more comprehensive representation of drug behavior in the body than one-compartment models. They accommodate the complexity of drug distribution,...
These models offer a more comprehensive representation of drug behavior in the body than one-compartment models. They accommodate the complexity of drug distribution,...
151
Electrostatic Boundary Conditions in Dielectrics
1.2K
When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's...
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's...
1.2K
Boundary Conditions for Current Density
878
Current density becomes discontinuous across an interface of materials with different electrical conductivities. The normal component of the current density is continuous across the boundary.
878
Boundary Conditions: Lossless Lines
99
Consider a single-phase, two-wire, lossless transmission line terminated by an impedance at the receiving end and a source with Thevenin voltage and impedance at the sending end. The line, with length, has a surge impedance and wave velocity determined by the line's inductance and capacitance.
At the receiving end, the boundary condition states that the voltage equals the product of the receiving-end impedance and current. This relationship is expressed as a function of the incident and...
At the receiving end, the boundary condition states that the voltage equals the product of the receiving-end impedance and current. This relationship is expressed as a function of the incident and...
99


