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相关概念视频

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

823
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
823
Transformation of Plane Stress01:18

Transformation of Plane Stress

218
Studying stress transformation is essential in understanding how stress components within a material, like a cube under plane stress, change with rotation. This change is analyzed by considering a prismatic element within the cube. As the element rotates, the stress components acting on it—both normal and shearing stresses—change in magnitude and orientation. This change is quantified using trigonometric functions of the rotation angle, relating the forces acting on the rotated element's...
218
Temperature Dependent Deformation01:12

Temperature Dependent Deformation

146
In a nonhomogeneous rod made up of steel and brass, restrained at both ends and subjected to a temperature change, several steps are involved in calculating the stress and compressive load. Due to the problem's static indeterminacy, one end support is disconnected, allowing the rod to experience the temperature change freely. Next, an unknown force is applied at the free end, triggering deformations in the rod's steel and brass portions. These deformations are then calculated and added...
146
Rotational Motion about a Fixed Axis01:26

Rotational Motion about a Fixed Axis

450
A rigid body's rotation around a fixed axis makes every point within it trace a circular path around a specific line or point. The term given to this type of spinning is defined by the angular position, symbolized by the angle θ. This angle is gauged from a static reference line to the revolving object. From this angular position, any variation is referred to as angular displacement, denoted by dθ. The extent of this displacement can be calculated in degrees, radians, or...
450
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

1.1K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
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Equation of Rotational Dynamics01:08

Equation of Rotational Dynamics

8.2K
Angular variables are introduced in rotational dynamics. Comparing the definitions of angular variables with the definitions of linear kinematic variables, it is seen that there is a mapping of the linear variables to the rotational ones. Linear displacement, velocity, and acceleration have their equivalents in rotational motion, which are angular displacement, angular velocity, and angular acceleration. Similar to the rotational variables, a mapping exists from Newton's second law of motion...
8.2K

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Fabricating van der Waals Heterostructures with Precise Rotational Alignment
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一种用于凝聚物质的旋转/旋转转移约束方法.

Jitai Yang1, Ke Li1, Jia Liu1

  • 1Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023, People's Republic of China.

The Journal of chemical physics
|August 1, 2024
PubMed
概括

这项研究引入了一个新的算法来控制模拟中的分子旋转. 这种方法使得稳定,长期的分子动力学模拟能够用于研究复杂的凝聚物质现象.

科学领域:

  • 凝聚物质物理学 凝聚物质物理学
  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学

背景情况:

  • 分子旋转对于凝聚物质的特性至关重要,但难以准确模拟.
  • 现有的分子动力学 (MD) 方法往往难以有效地隔离或控制这些旋转运动.

研究的目的:

  • 开发和验证用于MD模拟的新型旋转/旋转翻译约束算法.
  • 为了能够精确地控制凝聚物质系统中的分子自转自由度.
  • 为了促进受分子旋转影响的现象的研究.

主要方法:

  • 实现基于Verlet的速度约束算法用于旋转和旋转转移的运动.
  • 将算法集成到CP2K模拟包中.
  • 通过MD模拟的分子和晶体系统的验证.

主要成果:

  • 证明了成功的选择性约束旋转和旋转转移运动.
  • 实现了稳定可靠的长期MD模拟与实施的算法.
  • 在分子和晶体环境中验证了算法的有效性.

结论:

  • 开发的算法提供了一种强大的方法来控制MD模拟中的分子旋转.

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  • 这种技术增强了对旋转依赖现象的研究,例如固态电解质中的轮机制.
  • 开辟了计算材料科学中受约束采样技术的新可能性.