相关实验视频
Updated: Jul 16, 2025

06:15
Interactive Molecular Model Assembly with 3D Printing
Published on: August 13, 2020
10.0K
异热 - 异热算法研究自由度旋转的影响 - - 奔水模型
1Faculty of Chemistry and Chemical Technology, University of Ljubljana, Vecna Pot 113, SI-1000 Ljubljana, Slovenia.
概括
我们开发了一种用于非平衡模拟的新算法. 这种方法准确地预测密度,并揭示了旋转运动如何影响水的作用.
科学领域:
- 计算物理学的计算物理.
- 化学物理 化学物理
- 热力学是一种热力学.
背景情况:
- 非平衡模拟对于理解动态过程至关重要.
- 准确的密度预测对于热力学建模至关重要.
- 梅赛德斯-奔水模型为研究分子行为提供了一个简化的系统.
研究的目的:
- 开发和验证一种用于非平衡蒙特卡洛模拟的新型同热-同热算法.
- 调查转换和旋转自由度对梅赛德斯-奔水模型结构和热力学特性的影响.
- 分析不同温度对密度最大值和流体行为的影响.
主要方法:
- 为非平衡蒙特卡洛 (NEMC) 模拟开发一个同热-同热算法.
- 通过将预测密度与使用病毒压力的正规蒙特卡洛 (CMC) 模拟进行比较来验证算法.
- 通过操纵转换和旋转温度,对梅赛德斯-奔水模型进行系统研究.
主要成果:
- 新的NEMC算法准确地预测了系统密度.
- 旋转温度的增加导致流体表现出更多的莱纳德-斯特征.
- 在水模型中观察到的密度最大值随着旋转温度的增加而减少并最终消失.
结论:
- 开发的同热同热NEMC算法是模拟非平衡条件下的系统的可靠工具.
- 旋转自由度显著影响水的结构和热力学特性,改变其密度概况.
- 这些发现提供了关于不同热条件下水的分子动力学和相位行为的见解.
相关概念视频
Structure of Benzene: Molecular Orbital Model
9.2K
According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
9.2K
Equation of Rotational Dynamics
8.7K
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...
8.7K
Euler Equations of Motion
250
Imagine a rigid body that is rotating at an angular velocity of ω within an inertial frame of reference. Along with this, picture a second rotating frame that is attached to the body itself. This frame moves along with the body and possesses an angular velocity of Ω. The total moment about the center of mass is calculated by adding the rate of change of angular momentum about the center of mass in relation to the rotating frame and the cross-product of the body's angular velocity...
250
Relative Motion Analysis using Rotating Axes-Problem Solving
421
Consider a crane whose telescopic boom rotates with an angular velocity of 0.04 rad/s and angular acceleration of 0.02 rad/s2. Along with the rotation, the boom also extends linearly with a uniform speed of 5 m/s. The extension of the boom is measured at point D, which is measured with respect to the fixed point C on the other end of the boom. For the given instant, the distance between points C and D is 60 meters.
Here, in order to determine the magnitude of velocity and acceleration for point...
Here, in order to determine the magnitude of velocity and acceleration for point...
421
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.
1.1K
Kinematic Equations for Rotation
346
In mechanics, when one observes a rigid body in rotational motion with constant angular acceleration, it is possible to establish equations for its rotational kinematics. This process resembles how linear kinematics are dealt with in simpler motion studies.
For instance, imagine a point A on a rigid body engaged in circular motion. The translational velocity of this particular point can be calculated by taking the time derivatives of the displacement equation, which essentially measures the...
For instance, imagine a point A on a rigid body engaged in circular motion. The translational velocity of this particular point can be calculated by taking the time derivatives of the displacement equation, which essentially measures the...
346

