The static properties of two-dimensional athermal polymer solutions were studied by performing Monte Carlo lattice simulations using the cooperative motion algorithm (CMA) and taking into account the presence of explicit solvent molecules. The simulations were performed for a wide range of polymer chain lengths N (16-1024) and concentrations φ (0.0156-1). The results obtained for short chains (N < 256) were in good agreement with those given by previous simulations. For the longest chains (512 or 1024 beads), some unexpected behavior was observed in the dilute and semidilute regimes. A pronounced change in the concentration dependence of chain size and shape was observed below a certain critical concentration (0.6 for the longest chains under consideration, consisting of 1024 beads). Longer chains became more extended below this concentration. The behavior of the single-chain structure factor confirmed these changes in the fractal dimension of the chain as a function of the concentration. The observed phenomena are related to the excluded volume of solvent molecules, which causes the chain statistics to be modified in the vicinity of other chains; this effect is important in strictly 2D systems. Graphical abstract Extended long chains at moderate density with solvent molecules inside coils.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5306350 | PMC |
| http://dx.doi.org/10.1007/s00894-017-3216-0 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Kinetic-pharmacodynamic model to predict post-rituximab B-cell repletion as a predictor of relapse in pediatric idiopathic nephrotic syndrome.
Front Pharmacol
January 2025
Department of Pharmacy, Children's Hospital of Fudan University, National Children's Medical Center, Shanghai, China.
Purpose: Rituximab has proven efficacy in children with idiopathic nephrotic syndrome (INS). However, vast majority of children inevitably experience relapse with B-cell repletion, necessitating repeat course of rituximab, which may increase the risk of adverse effects. The timing of additional dosing and optional dosing regimen of rituximab in pediatric patients with INS have yet to be determined.
View Article and Find Full Text PDFEfficient and accurate variational inference for multilevel threshold autoregressive models in intensive longitudinal data.
Br J Math Stat Psychol
January 2025
Department of Community Health Sciences, University of Manitoba, Winnipeg, Manitoba, Canada.
Recent technological advancements have enabled the collection of intensive longitudinal data (ILD), consisting of repeated measurements from the same individual. The threshold autoregressive (TAR) model is often used to capture the dynamic outcome process in ILD, with autoregressive parameters varying based on outcome variable levels. For ILD from multiple individuals, multilevel TAR (ML-TAR) models have been proposed, with Bayesian approaches typically used for parameter estimation.
View Article and Find Full Text PDFBackground: In proton radiotherapy, the steep dose deposition profile near the end of the proton's track, the Bragg peak, ensures a more conformed deposition of dose to the tumor region when compared with conventional radiotherapy while reducing the probability of normal tissue complications. However, uncertainties, as in the proton range, patient geometry, and positioning pose challenges to the precise and secure delivery of the treatment plan (TP). In vivo range determination and dose distribution are pivotal for mitigation of uncertainties, opening the possibility to reduce uncertainty margins and for adaptation of the TP.
View Article and Find Full Text PDFTowards stormwater reuse risk management plans: Methodology and catchment scale evaluation of QMRA.
Sci Total Environ
January 2025
Department of Science and Engineering of Materials, Environment and Urban Planning - SIMAU, Polytechnic University of Marche, via Brecce Bianche 12, 60131 Ancona, Italy.
The reuse of stormwater represents a potential option for meeting water demands in water stressed regions as well as preventing and mitigating diffuse pollution of receiving water bodies. Particularly, the elaboration of a risk management plan for stormwater reuse may help to understand associated environmental and public health risks and design fit-for-purpose water treatment processes. In this work, it is presented an innovative methodology to perform quantitative microbial risk assessment (QMRA) for stormwater reuse by using data simulated by SWMM software.
View Article and Find Full Text PDFHighly accurate real-space electron densities with neural networks.
J Chem Phys
January 2025
Microsoft Research AI for Science, 21 Station Road, Cambridge CB1 2FB, United Kingdom.
Variational ab initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows, in principle, straightforward extraction of any other observable of interest, besides the energy, but, in practice, this extraction is often technically difficult and computationally impractical. Here, we consider the electron density as a central observable in quantum chemistry and introduce a novel method to obtain accurate densities from real-space many-electron wave functions by representing the density with a neural network that captures known asymptotic properties and is trained from the wave function by score matching and noise-contrastive estimation.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!