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Related Concept Videos

Solution Formation02:16

Solution Formation

37.1K
There is no one solvent that can dissolve every type of solute. Some substances that readily dissolve in a certain solvent might be insoluble in a different solvent. A simple way to predict which substances dissolve in which solvent is the phrase "like dissolves like". This means that polar substances, such as salt and sugar, dissolve in a polar substance like water. In contrast, non-polar substances are more soluble in non-polar solvents such as carbon tetrachloride.
This selective...
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Enthalpy of Solution02:39

Enthalpy of Solution

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There are two criteria that favor, but do not guarantee, the spontaneous formation of a solution:
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Bulk Modulus01:21

Bulk Modulus

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The bulk modulus is a scientific term used to describe a material's resistance to uniform compression. It is the proportionality constant that links a change in pressure to the resulting relative volume change.
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General Properties of Solutions02:12

General Properties of Solutions

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Many common substances around us exist as a solution, such as ocean water, air, and gasoline. All solutions are mixtures of substances that are composed of varying amounts of two or more types of atoms or molecules. A mixture with a non-uniform composition is a heterogeneous mixture, whereas a mixture with a uniform composition is a homogeneous mixture. The components that make the homogeneous mixture are evenly spread out and thoroughly mixed. 
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Bulk Density of Aggregate01:22

Bulk Density of Aggregate

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Bulk density refers to the mass of aggregate particles that would fill a unit volume. The concept of bulk density originates from the inability to pack aggregate particles in a manner that completely eliminates void spaces. Hence, the term bulk refers to the volume that encompasses both the aggregates and the voids. This measurement is crucial when aggregates are batched by volume and is used to convert quantities by mass to volume.
Most natural mineral aggregates, like sand and gravel,...
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Frequency-dependent Selection01:21

Frequency-dependent Selection

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When the fitness of a trait is influenced by how common it is (i.e., its frequency) relative to different traits within a population, this is referred to as frequency-dependent selection. Frequency-dependent selection may occur between species or within a single species. This type of selection can either be positive—with more common phenotypes having higher fitness—or negative, with rarer phenotypes conferring increased fitness.
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Related Experiment Video

Updated: Jan 26, 2026

Morphology Control for Fully Printable Organic–Inorganic Bulk-heterojunction Solar Cells Based on a Ti-alkoxide and Semiconducting Polymer
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Morphology Control for Fully Printable Organic–Inorganic Bulk-heterojunction Solar Cells Based on a Ti-alkoxide and Semiconducting Polymer

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Solution Processing Dependent Bulk Heterojunction Nanomorphology of P3HT/PCBM Thin Films.

Joydeep Munshi1, Rabindra Dulal2, TeYu Chien2

  • 1Department of Mechanical Engineering and Mechanics , Lehigh University , Bethlehem , Pennsylvania 18015 , United States.

ACS Applied Materials & Interfaces
|April 11, 2019
PubMed
Summary

Coarse-grained molecular dynamics simulations reveal how processing parameters like annealing and weight ratio influence the morphology of poly(3-hexyl-thiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) blends in organic solar cells.

Keywords:
P3HT/PCBMX-ray diffractioncoarse grain molecular dynamicsorganic solar cellsmall angle X-ray scattering (SAXS)

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Printing Fabrication of Bulk Heterojunction Solar Cells and In Situ Morphology Characterization
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Morphology Control for Fully Printable Organic–Inorganic Bulk-heterojunction Solar Cells Based on a Ti-alkoxide and Semiconducting Polymer
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Printing Fabrication of Bulk Heterojunction Solar Cells and In Situ Morphology Characterization
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Printing Fabrication of Bulk Heterojunction Solar Cells and In Situ Morphology Characterization

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Renewable Energy

Background:

  • Bulk heterojunction (BHJ) organic solar cells utilize poly(3-hexyl-thiophene) (P3HT) as a donor and phenyl-C61-butyric acid methyl ester (PCBM) as an acceptor.
  • Experimental characterization of P3HT/PCBM blend morphology is challenging due to limited contrast in electron microscopy.
  • Understanding blend morphology is crucial for optimizing organic solar cell performance.

Purpose of the Study:

  • To investigate the morphological evolution of P3HT/PCBM active layers during solution processing using coarse-grained molecular dynamics (CGMD) simulations.
  • To examine the impact of processing parameters including weight ratio, degree of polymerization (DOP), thermal annealing, and preheating on BHJ morphology.
  • To compare simulation results with experimental X-ray diffraction (XRD) and Small Angle X-ray Scattering (SAXS) data.

Main Methods:

  • Coarse-grained molecular dynamics (CGMD) simulations of P3HT/PCBM blends in chlorobenzene (CB).
  • Analysis of atomic trajectories to characterize blend morphology.
  • Generation of simulated diffraction patterns for comparison with experimental scattering data (XRD and SAXS).

Main Results:

  • Annealing increases P3HT crystallinity up to a PCBM weight fraction of approximately 50%.
  • Higher PCBM solubility in CB facilitates phase separation during solvent evaporation, leading to increased P3HT domain size upon annealing.
  • A 1:1 weight ratio of P3HT:PCBM is found to be most beneficial for overall power conversion, balancing exciton generation and charge separation, despite a 1:2 ratio being predicted for balanced charge transport.

Conclusions:

  • CGMD simulations provide valuable insights into the morphological dynamics of P3HT/PCBM BHJ active layers.
  • Processing parameters significantly influence blend morphology, crystallinity, and domain size, impacting solar cell performance.
  • Degree of polymerization (DOP) of P3HT is a critical factor, with longer chains potentially hindering molecular order; preheating also modifies morphology by affecting PCBM diffusion.