Related Experiment Video
Updated: Jun 4, 2026
11:51
Visually Based Characterization of the Incipient Particle Motion in Regular Substrates: From Laminar to Turbulent Conditions
Published on: February 22, 2018
Phase diagram of spherical particles interacted with harmonic repulsions
1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
The Journal of Chemical Physics
|February 2, 2011
Summary
This study reveals complex phase behavior for ultrasoft spherical particles, including multiple crystal structures and re-entrant melting. These findings are crucial for understanding soft matter systems like polymer solutions and microgels.
Area of Science:
- Soft Matter Physics
- Computational Materials Science
Background:
- Spherical particles with harmonic repulsions model various soft materials like polymer solutions and microgels.
- Understanding their phase behavior is key to predicting material properties.
Purpose of the Study:
- To construct the phase diagram for ultrasoft spherical particles with harmonic repulsions.
- To identify stable crystal structures and fluid phases.
- To investigate re-entrant melting and polymorphic transitions.
Main Methods:
- Dissipative particle dynamics (DPD) simulations.
- Thermodynamic integration for chemical potential calculations.
Main Results:
- Identified stable crystal structures beyond common face-centered cubic and body-centered cubic, including tetragonal, hexagonal, orthorhombic, and diamond.
- Observed multiple re-entrant melting regions in the phase diagram.
- Documented polymorphic transitions between different crystal structures.
Conclusions:
- The harmonic repulsion potential yields rich phase behavior, including complex crystal structures and re-entrant melting.
- This model provides a fundamental understanding of thermodynamic and dynamic properties in soft matter systems.
Related Concept Videos
03:24Hybridization of Atomic Orbitals I
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
02:52VSEPR Theory and the Basic Shapes
Overview of VSEPR Theory
02:37VSEPR Theory
Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
03:51Molecular Orbital Theory II
Molecular Orbital Energy Diagrams
02:38Valence Bond Theory and Hybridized Orbitals
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
02:44Atomic Orbitals
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.