Related papers: A Framework for a High Throughput Screening Method…
Internal porosity remains a critical defect mode in additively manufactured components, compromising structural performance and limiting industrial adoption. Automated defect detection methods exist but lack interpretability, preventing…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
This paper reviews recent Monte Carlo simulation studies of the glassy behavior in thin polymer films. The simulations employ a version of the bond-fluctuation lattice model, in which the glass transition is driven by the competition…
This study uses a combination of stochastic optimization, statistical mechanical theory, and molecular simulation to test the extent to which the long-time dynamics of a single tracer particle can be enhanced by rationally modifying its…
The experimental literature on the motion of mesoscopic probe particles through polymer solutions is systematically reviewed. The primary focus is the study of diffusive motion of small probe particles. Comparison is made with measurements…
Permeability has a dominant influence on the flow properties of a natural fluid. Lattice Boltzmann simulator determines permeability from the nano and micropore network. The simulator holds millions of flow dynamics calculations with its…
We investigate polymer partitioning from polymer mixtures into nanometer size cavities by formulating an equation of state for a binary polymer mixture assuming that only one (smaller) of the two polymer components can penetrate the cavity.…
Soft materials capable of large inelastic deformation play an essential role in high-performance nacre-inspired architectured materials with a combination of stiffness, strength and toughness. The rigid "building blocks" made from glass or…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
A thorough comprehension of the rheological behavior of polymers during industrial processes is essential for optimizing manufacturing efficiency and product quality. The final properties and behavior of resulting polymer parts are known to…
"Particle methods" are sequential Monte Carlo algorithms, typically involving importance sampling, that are used to estimate and sample from joint and marginal densities from a collection of a, presumably increasing, number of random…
The detection and classification of microplastics in water remain a significant challenge due to their diverse properties and the limitations of traditional optical methods. Standard spectroscopic techniques often suffer from the strong…
Artificial intelligence-based methods are becoming increasingly effective at screening libraries of polymers down to a selection that is manageable for experimental inquiry. The vast majority of presently adopted approaches for polymer…
The problem of definition of effective material parameters (permittivity and permeability) for composite layers containing only one-two parallel arrays of complex-shaped inclusions is discussed. Such structures are of high importance for…
We study a stochastic model of a copolymerization process that has been extensively investigated in the physics literature. The main questions of interest include: (i) what are the criteria for transience, null recurrence, and positive…
The tools and technology that are currently used to analyze chemical compound structures that identify polymer types in microplastics are not well-calibrated for environmentally weathered microplastics. Microplastics that have been degraded…
Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor…
3D printing technologies are currently enabling the fabrication of objects with complex architectures and tailored properties. In such framework, the production of 3D optical structures, which are typically based on optical transparent…
Various aspects of the methods of physical and physicochemical modification of components of filled thermoplastic composite materials are analyzed, aimed at improving the surface properties of the fillers and the technological properties of…
This study presents a comprehensive methodology for determining the thermal conductivity (TC) of materials with high reliability. The methodology addresses issues such as surface topographical variations and substrate interference by…