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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.

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.

相关概念视频

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

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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...
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Transformation of Plane Stress01:18

Transformation of Plane Stress

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...
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Temperature Dependent Deformation01:12

Temperature Dependent Deformation

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...
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Rotational Motion about a Fixed Axis01:26

Rotational Motion about a Fixed Axis

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...
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¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

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

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

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...
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