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Polymers02:34

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The word polymer is derived from the Greek words “poly” which means “many” and “mer” which means “parts”. Polymers are long chains of molecules composed of repeating units of smaller molecules, known as monomers. They either occur naturally, such as DNA and proteins, or can be constructed synthetically, like plastics. They have varied structural characteristics, such as linear chains, branched chains, or complex networks, that contribute to the...
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Some compounds produce hydroxide ions when dissolved by chemically reacting with water molecules. In all cases, these compounds react only partially and so are classified as weak bases. These types of compounds are also abundant in nature and important commodities in various technologies. For example, global production of the weak base ammonia is typically well over 100 metric tons annually, being widely used as an agricultural fertilizer, a raw material for chemical synthesis of other...
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Polyprotic acids of the type H2M constitute two ionizable protons. As a result, on titration with a base, they exhibit two equivalence points in the titration curve. During titration, the species H2M, HM−, and M2− will be present in the solution at different points. The fractions of H2M, HM−, and M2− present at the various instances of the titration are denoted by α0, α1, and α2, respectively.
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Associative learning, a core principle in behavioral psychology, involves forming connections between events and facilitating learned responses. This concept is vividly illustrated by classical conditioning, a process extensively studied by the Russian physiologist Ivan Pavlov. Pavlov's pioneering research on dogs' digestive systems led to the discovery that behaviors can be learned through association, laying the groundwork for classical conditioning.
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Proteins can undergo many types of post-translational modifications, often in response to changes in their environment. These modifications play an important role in the function and stability of these proteins. Covalently linked molecules include functional groups, such as methyl, acetyl, and phosphate groups, and also small proteins, such as ubiquitin. There are around 200 different types of covalent regulators that have been identified.
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Studying polymer solutions with particle-based models linked to classical density functionals: co-non-solvency.

Jianguo Zhang1, Debashish Mukherji, Kurt Kremer

  • 1Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany. kremer@mpip-mainz.mpg.de daoulas@mpip-mainz.mpg.de.

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Hybrid particle models effectively describe polymer solutions and co-non-solvency, where polymer chains collapse in mixtures with two solvents. This approach offers a new simulation framework for polymer thermodynamics.

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Area of Science:

  • Polymer Science
  • Computational Chemistry
  • Materials Science

Background:

  • Describing multicomponent polymer solutions requires accurate models for complex interactions.
  • Co-non-solvency, the collapse of polymer chains in mixtures of two good solvents, is a key phenomenon driven by differential solvent affinities.
  • Conventional microscopic models face challenges in simulating large-scale polymer behavior.

Purpose of the Study:

  • To demonstrate the potential of hybrid particle-based models for describing multicomponent polymer solutions.
  • To investigate the phenomenon of co-non-solvency using a novel mesoscopic model.
  • To establish a link between model parameters and thermodynamic control.

Main Methods:

  • Development of a hybrid particle-based model representing polymers as worm-like chains and solvents as single particles.
  • Introduction of interactions via functionals of local order parameters, including a third-order polynomial for local densities.
  • Parameterization using mean-field approximation and implementation within a particle-to-mesh algorithm for Monte Carlo simulations.

Main Results:

  • The hybrid model successfully reproduces the co-non-solvency mechanism, consistent with microscopic models.
  • The model demonstrates that preferential binding of a cosolvent initiates polymer chain collapse.
  • At high concentrations, adsorbed polymer films do not exhibit collapse, and their properties align with theoretical predictions for concentrated binary solutions.

Conclusions:

  • Hybrid particle-based models offer a powerful and versatile framework for simulating polymer solutions and phenomena like co-non-solvency.
  • The model's ability to link free-energy-like functionals to thermodynamics provides control over simulation outcomes.
  • The study validates the universality of the co-non-solvency mechanism across different modeling approaches.