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相关概念视频

Molecular Models02:00

Molecular Models

38.7K
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.
38.7K
The Fluid Mosaic Model01:34

The Fluid Mosaic Model

149.1K
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.
149.1K
Polymers02:34

Polymers

35.9K
The word polymer is derived from the Greek words “poly” which means “many” and “mer” which means “parts”. Polymers are long chains of molecules composed of repeating units of smaller molecules, known as monomers. They either occur naturally, such as DNA and proteins, or can be constructed synthetically, like plastics. They have varied structural characteristics, such as linear chains, branched chains, or complex networks, that contribute to the...
35.9K
Characteristics and Nomenclature of Copolymers01:24

Characteristics and Nomenclature of Copolymers

2.6K
Copolymers are the products obtained from the polymerization of multiple monomer species. So, in a polymer chain itself, there can be multiple repeating units that come from different monomers. The process of synthesizing a polymer from different monomer species is called copolymerization. When two monomers are involved, the polymer is known as a bipolymer. Polymers with three and four monomers are termed terpolymers and quaterpolymers, respectively. Figure 1 depicts the copolymerization of...
2.6K
Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

3.5K
For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.
3.5K
Radical Chain-Growth Polymerization: Overview01:10

Radical Chain-Growth Polymerization: Overview

2.5K
Chain-growth or addition polymerization is successive addition reactions of monomers with a polymer chain. In radical chain-growth polymerization, the reaction proceeds via a free-radical intermediate. The free radical is formed from radical initiators, which spontaneously generate free radicals by homolytic fission. Organic peroxides (such as dibenzoyl peroxide, as shown in Figure 1) or azo compounds are popular radical initiators. A low concentration ratio of radical initiator to monomer is...
2.5K

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相关实验视频

Updated: Jul 25, 2025

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
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Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

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将粒子和场理论聚合物模型与多表示模拟相结合.

Joshua Lequieu1

  • 1Department of Chemical and Biological Engineering, Drexel University, Philadelphia, Pennsylvania 19104, USA.

The Journal of chemical physics
|June 28, 2023
PubMed
概括

本研究介绍了多表示模拟,聚合物科学的基于粒子和场理论方法的桥梁. 这种新方法结合了两种模拟类型的优势,提供了详细的分子洞察力和高效的自由能量计算.

科学领域:

  • 聚合物科学和模拟研究
  • 计算材料科学科学 计算材料科学

背景情况:

  • 基于粒子和场理论的模拟是预测聚合物特性的关键.
  • 每种方法在分子细节和热力学特性方面都有互补的优缺点.

研究的目的:

  • 开发一种新的"多表示"模拟方法.
  • 为了有效地绘制基于粒子和场理论模拟方法之间的地图.

主要方法:

  • 构建形式上相当的基于粒子和基于场的模型.
  • 在相同空间密度配置文件的约束下模拟这些模型.
  • 在模拟过程中,可以在粒子和场表征之间无切换.

主要成果:

  • 证明了利用两种模拟类型的优势,同时减轻局限性的能力.
  • 成功应用于线性双块共聚合物的复杂球体相.
  • 方便同时计算自由能量,快速平衡,分子配置和动态.

结论:

  • 多表示模拟方法为聚合物研究提供了强大的工具.
  • 预计在需要组合分子和热力学信息的场景中具有广泛的实用性.
  • 提升了聚合物材料的预测能力.

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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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