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An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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When a lump of clay is dropped into water, it sinks. But if the same lump of clay is molded into the shape of a boat, it starts to float. Because of its shape, the clay boat displaces more water than the lump and experiences a greater buoyant force, even though its mass is the same. The same holds true for steel ships. The average density of an object majorly determines if the object will float. If an object's average density is less than that of the surrounding fluid, it will float. The...
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Energy diagrams are important to understand the dynamics of a system. The topology of an energy diagram helps illustrate the equilibrium points of the system.
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Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
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Local attraction refers to disturbances in compass readings caused by magnetic influences from nearby objects such as metal fences, buried pipes, vehicles, buildings, power lines, or natural iron ore deposits. Small items like wristwatches, steel tools, or belt buckles can also interfere with the compass by creating local magnetic fields that distort the Earth's natural magnetic field. These distortions lead to inaccurate readings, posing navigation and land surveying challenges.Local...
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Updated: Jan 1, 2026

Non-Destructive Evaluation of Regional Cell Density Within Tumor Aggregates Following Drug Treatment
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Analysis of local density potentials.

Michael R DeLyser1, W G Noid1

  • 1Department of Chemistry, Penn State University, University Park, Pennsylvania 16802, USA.

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|December 16, 2019
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Summary
This summary is machine-generated.

Coarse-grained (CG) models using local density (LD) potentials improve simulations. Optimizing the LD potential

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Area of Science:

  • Computational chemistry and materials science
  • Development of advanced simulation methodologies

Background:

  • Low-resolution coarse-grained (CG) models are essential for simulating complex systems beyond the reach of all-atom (AA) models.
  • One-body potentials of local density (LD) are increasingly used alongside traditional pair potentials in CG models.
  • LD potentials enhance CG model transferability and accuracy for thermodynamic properties, interfaces, and many-body correlations.

Purpose of the Study:

  • To systematically investigate the properties and impact of local density (LD) potentials in coarse-grained (CG) simulations.
  • To explore the non-uniqueness of pair and LD potentials and their transformation properties.
  • To assess the sensitivity of CG models to different weighting functions for defining local density.

Main Methods:

  • Derivation and numerical demonstration of a transformation for pair and LD potentials preserving forces and equilibrium distribution.
  • Application of the multiscale coarse-graining (MS-CG) method to parameterize both pair and LD potentials simultaneously.
  • Systematic testing of CG models for glycerol using different weighting functions (Lucy, smoothed Heaviside) for local density definition.

Main Results:

  • A non-trivial transformation exists for pair and LD potentials, indicating non-uniqueness in bottom-up parameterization.
  • The MS-CG model with a short-ranged Lucy function accurately reproduced AA model properties (structure, EOS, interface) for glycerol.
  • Model accuracy decreased with increasing range of the Lucy function; similar performance was observed with a first-solvation-shell Heaviside function, but degraded at other ranges.

Conclusions:

  • The choice of weighting function and its range significantly impacts the accuracy of CG models employing LD potentials.
  • Short-ranged weighting functions, particularly those focused on the first solvation shell, yield the most accurate results for the studied system.
  • The findings provide crucial insights for developing more reliable and transferable coarse-grained models for complex fluids.