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Spherical Coordinates01:23

Spherical Coordinates

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Spherical coordinate systems are preferred over Cartesian, polar, or cylindrical coordinates for systems with spherical symmetry. For example, to describe the surface of a sphere, Cartesian coordinates require all three coordinates. On the other hand, the spherical coordinate system requires only one parameter: the sphere's radius. As a result, the complicated mathematical calculations become simple. Spherical coordinates are used in science and engineering applications like electric and...
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Geoid and Ellipsoid01:28

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The Earth's shape is best described as an ellipsoid, a slightly flattened sphere created by rotating an ellipse around its minor axis. This flattening results in the polar axis being about 21 kilometers shorter than the equatorial axis. In contrast, the geoid represents the Earth's gravitational shape and aligns with the mean sea level (MSL). The geoid is an irregular equipotential surface where gravity is perpendicular at every point. Variations in Earth's mass distribution cause geoid...
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Coordination Number and Geometry02:57

Coordination Number and Geometry

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For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
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Polar and Cylindrical Coordinates01:22

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The Cartesian coordinate system is a very convenient tool to use when describing the displacements and velocities of objects and the forces acting on them. However, it becomes cumbersome when we need to describe the rotation of objects. So, when describing rotation, the polar coordinate system is generally used.
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Centroid of a Body: Problem Solving01:03

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The centroid of a body is a crucial concept in engineering and physics. Finding the centroid of a body can help determine its stability, its balance point, and even its design. In this context, consider a thin wire bent in the form of a quarter circular arc. Polar coordinates are used to calculate the centroid. The wire is first divided into small differential elements of a length equal to the radius multiplied by the differential angle.
The x-coordinates and y-coordinates of each element's...
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Relative Motion Analysis using Rotating Axes-Problem Solving01:29

Relative Motion Analysis using Rotating Axes-Problem Solving

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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.
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Related Experiment Video

Updated: Oct 21, 2025

An Efficient and Flexible Cell Aggregation Method for 3D Spheroid Production
07:46

An Efficient and Flexible Cell Aggregation Method for 3D Spheroid Production

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Geometry optimization speedup through a geodesic approach to internal coordinates.

Eric D Hermes1, Khachik Sargsyan1, Habib N Najm1

  • 1Combustion Research Facility, Sandia National Laboratories, Livermore, California 94551-0969, USA.

The Journal of Chemical Physics
|September 9, 2021
PubMed
Summary
This summary is machine-generated.

We developed a novel geodesic method for molecular geometry optimization using redundant internal coordinates. This approach significantly reduces computational steps for faster convergence to a minimum energy state.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Geometry optimization is crucial for determining molecular structures.
  • Existing methods can be computationally intensive, requiring many steps for convergence.
  • Redundant internal coordinates offer advantages but pose challenges for optimization.

Purpose of the Study:

  • To introduce a new geodesic-based method for molecular geometry optimization.
  • To enhance the efficiency and speed of converging to a minimum energy geometry.
  • To provide a method adaptable to existing computational chemistry software.

Main Methods:

  • Utilizing a geodesic path on the internal coordinate manifold.
  • Updating molecular geometry along the generated geodesic.
  • Implementing derivatives of the Wilson B-matrix.
  • Numerically solving an ordinary differential equation.

Main Results:

  • Dramatically reduced the number of steps required for geometry optimization.
  • Achieved faster convergence to the minimum energy state.
  • Demonstrated the method's potential for broad applicability in computational chemistry.

Conclusions:

  • The geodesic-based method offers a significant improvement in optimization efficiency.
  • This approach simplifies and accelerates the determination of molecular geometries.
  • The method is readily implementable in existing computational frameworks.