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Reactive Brownian Dynamics of Chemically Fueled Droplets: Roles of Attraction and Deactivation Modes.

J Phys Chem B

January 2025

Applied Theoretical Physics - Computational Physics, Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, 79104 Freiburg, Germany.

The self-assembly of biological membraneless organelles can be mimicked by active droplets resulting from chemically fueled microphase separation. However, how the nonequilibrium, transient structure of these active droplets can be controlled through the physicochemical input parameters is not yet well understood. In our work, a chemically fueled two-state chemical reaction and subsequent droplet growth and decay are modeled with a reactive Brownian dynamics simulation in two spatial dimensions.

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Article Synopsis
  • BOMD simulations were conducted to explore the structure and dynamics of hydration shells around five trivalent lanthanide ions at room temperature, revealing complexities in accurately classifying their molecular geometry.
  • A cluster microsolvation approach was used, involving interactions of Ln ions (La, Nd, Gd, Er, Lu) with up to 27 water molecules, validating the effectiveness of the rSCAN-3c method in predicting average Ln-O distances and coordination numbers.
  • The study found that the first hydration shells displayed significant dynamism with varying coordination geometries, highlighting the efficiency of microsolvation models in replicating the solvation structures of these rare-earth ions and improving understanding of water dynamics around them.
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Eggshell recognition in parental birds is vital for nest management, defense against brood parasitism, optimal embryonic development, and minimizing disease and predation risks. This process relies on acceptance thresholds balancing the risk of rejecting own eggs against the benefit of excluding foreign ones, following signal detection theory. We investigated the role of object shape in egg rejection decisions among three host species of the brown-headed cowbird (Molothrus ater), each with a varying known response to parasitic eggs.

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