相关实验视频
Updated: Jul 24, 2026

09:06
Preparation of DNA-crosslinked Polyacrylamide Hydrogels
Published on: August 27, 2014
14.6K
在水凝中有效地表征双交联网络,使用数据启发的粗粒度分子动力学模型
Ting Zong1, Xia Liu1, Xingyu Zhang1
1Beijing University of Technology, Beijing 100124, China.
The Journal of chemical physics
|January 10, 2024
概括
本研究引入了一种数据驱动的方法,用于预测聚合物的粗粒度力场参数. 这种方法显著提高了复杂聚合物网络的模拟效率,有助于材料设计.
科学领域:
- 聚合物科学与工程 聚合物科学与工程
- 计算材料科学科学 计算材料科学
- 分子动力学模拟模型
背景情况:
- 聚合物网络结构关键地决定了强度和性等机械性能.
- 全原子分子动力学 (AAMD) 模拟对于复杂的聚合物网络来说是准确的,但在计算上昂贵.
- 粗粒度分子动力学 (CGMD) 提供了效率,但严重依赖于精确的粗粒度力场 (CGFF) 参数.
研究的目的:
- 开发一种基于数据的方法,用于预测复杂的交联聚合物网络的CGFF参数.
- 提高聚合物CGMD模拟的计算效率和准确性.
- 为了使分子动力学在聚合物设计中得到更广泛的应用.
主要方法:
- 使用化学双网络水凝作为模型系统.
- 采用人工神经网络,对来自CGMD模拟的拉伸应力-拉伸数据进行训练,具有不同的CGFF参数.
- 通过将CGMD模拟结果与AAMD模拟进行比较,验证了预测的CGFF参数.
主要成果:
- 数据驱动的方法成功预测了复杂的聚合物网络的CGFF参数.
- 使用预测参数进行的CGMD模拟显示出与AAMD模拟结果的良好一致.
- 与AAMD相比,增强的CGMD方法实现了大约50倍的加快速度.
结论:
- 提出的基于数据的CGMD模型显著提高了交联聚合物的模拟效率.
- 这种方法扩大了分子动力学模拟在聚合物科学中的适用性.
- 该方法有可能指导具有定制机械性质的聚合物的设计.
相关概念视频
Fluid Mosaic Model
The fluid mosaic model was first proposed as a visual representation of research observations. The model comprises the composition and dynamics of membranes and serves as a foundation for future membrane-related studies. The model depicts the structure of the plasma membrane with a variety of components, which include phospholipids, proteins, and carbohydrates. These integral molecules are loosely bound, defining the cell’s border and providing fluidity for optimal function.LipidsThe most...
Molecular Models
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
Network Covalent Solids
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model
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 concentration...
Typical Model Studies
Fluid mechanics model studies often utilize scaled-down systems to predict fluid behavior in full-scale environments, such as river flows, dam spillways, and structures interacting with open surfaces. Maintaining Froude number similarity in river models is crucial, as it replicates surface flow features like wave patterns and velocities.

