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Mesoscopic Modeling of Bio-Compatible PLGA Polymers with Coarse-Grained Molecular Dynamics Simulations.
J Phys Chem B
January 2025
MaterialX LTD, Bristol BS4 1NF, U.K.
A challenging topic in materials engineering is the development of numerical models that can accurately predict material properties with atomistic accuracy, matching the scale and level of detail achieved by experiments. In this regard, coarse-grained (CG) molecular dynamics (MD) simulations are a popular method for achieving this goal. Despite the efforts of the scientific community, a reliable CG model with quasi-atomistic accuracy has not yet been fully achieved for the design and prototyping of materials, especially polymers.
View Article and Find Full Text PDFHow to Compute Density Fluctuations at the Nanoscale.
J Chem Theory Comput
January 2025
Materials Science Department, Graduate School of Engineering, Chiba University, Chiba 263-8522, Japan.
The standard definition of particle number fluctuations based on point-like particles neglects the excluded volume effect. This leads to a large and systematic finite-size scaling and an unphysical surface term in the isothermal compressibility. We correct these errors by introducing a modified pair distribution function that takes account of the finite size of the particles.
View Article and Find Full Text PDFUnveiling the role of sintering temperatures in the physical properties of Cu-Mg ferrite nanoparticles for photocatalytic application.
Heliyon
December 2024
Department of Physics, University of Dhaka, Dhaka, 1000, Bangladesh.
This research presents an explicit analysis of the effects of sintering temperature (T) on the structural, morphological, magnetic, and optical properties of CuMgFeO nanoferrites synthesized via the sol-gel method. To accomplish it, Cu-Mg ferrite NPs were sintered at temperatures ranging from 300 to 800 °C in increments of 100 with a constant holding duration of 5 h. Thermogravimetric analysis was used to observe the degradation of organic components and the thermally stable zone of the material.
View Article and Find Full Text PDFCooperation in the face of crisis: effect of demographic noise in collective-risk social dilemmas.
Math Biosci Eng
November 2024
Instituto de Física de São Carlos, Universidade de São Paulo, Caixa Postal 369, São Carlos 13560-970, SP, Brazil.
In deciding whether to contribute to a public good, people often face a social dilemma known as the tragedy of the commons: either bear the cost of promoting the collective welfare, or free-ride on the efforts of others. Here, we study the dynamics of cooperation in the context of the threshold public goods games, in which groups must reach a cumulative target contribution to prevent a potential disaster, such as an environmental crisis or social unrest, that could result in the loss of all private wealth. The catch is that the crisis may never materialize, and the investment in the public good is lost.
View Article and Find Full Text PDFTransitions in growing networks using a structural complexity approach.
Phys Rev E
November 2024
Department of General Physics, The National Technical University of Ukraine "Igor Sikorsky Kyiv Polytechnic Institute," Kyiv, Ukraine and Institute for Information Recording, NAS of Ukraine, Mykoly Shpaka Street 2, 03113 Kiev, Ukraine.
Structure changes or transitions are common in growing networks (complex networks, graphs, etc.) and must be precisely determined. The introduced quantitative measure of the structural complexity of the network based on a procedure similar to the renormalization process allows one to reveal such changes.
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