Accurate Estimation of Transport Coefficients Using Model-free Time Correlation Functions in Equilibrium Simulations

Transport coefficients, such as the diffusion coefficient and shear viscosity, are important material properties that are calculated in computer simulations. In this study, the criterion for the best estimation of viscosity, as an example of transport coefficients, is determined by using the Green-Kubo formula without any artificial models. The related algorithm is given by the estimation of the viscosities of polyethylene oxide solutions by using a molecular dynamics simulation for testing. The algorithm can be used in the simulations of complex systems with a long tail of correlations typically found in macromolecular and biological simulation systems.Comment: 8 pages, 5 figures, 1 tabl

Influence of Dopamine Methacrylamide on swelling behaviour and nanomechanical properties of PNIPAM microgels

The combination of the catechol-containing co-monomer dopamine methacrylamide (DMA) with stimuli-responsive microgels such as poly(N-isopropylacrylamide) (PNIPAM) bears a huge potential in research and for applications due to the versatile properties of catechols. This research gives first detailed insights into the influence of DMA on the swelling of PNIPAM microgels and the correlation with their nanomechanical properties. Dynamic light scattering (DLS) was used to analyse the swelling behaviour of microgels in bulk solution. The incorporation of DMA decreases the volume phase transition temperature (VPTT) and completion temperature (VPT CT) due to its higher hydrophobicity when compared to NIPAM, while sharpening the transition. The cross-linking ability of DMA decreases swelling ratios and mesh sizes of the microgels. Microgels adsorbed at the solid surface are characterised by atomic force microscopy (AFM): Scanning provides information about the microgel's shape on the surface and force spectroscopy measurements determines their nanomechanical properties ($E$ modulus). As the DMA content increases, microgels protrude more from the surface, correlating with an increase of $E$ modulus and a stiffening of the microgels - confirming the cross-linking ability of DMA. Force spectroscopy measurements below and above the VPTT display a stiffening of the microgels with the incorporation of DMA and upon heating across it's entire cross-section. The affine network factor $\beta$, derived from the Flory-Rehner theory describing the elasticity and swelling of the microgel network, is linearly correlated with the $E$ moduli of the microgels for both - pure PNIPAM and P(NIPAM-co-DMA) microgels. However, for large amounts of DMA, DMA appears to hinder the microgel shrinking, while still ensuring mechanical stiffness, possibly due to catechol interactions within the microgel network

Facile Fluorescence "Turn on" Sensing of Lead Ions in Water via Carbon Nanodots Immobilized in Spherical Polyelectrolyte Brushes

Heavy metal detection has become very important for the protection of water resource. In this work, a novel controllable probe is presented for the sensitive detection of Pb2+ in aqueous solutions. The probe was synthesized via the immobilization of surface functionalized carbon dots (named as CAEA-Hs) into the shell of the spherical polyelectrolyte brushes (SPB). The fluorescence of CAEA-H was firstly "turned off" via electrostatic interaction induced quenching. Based on the aggregation induced emission enhancement (AIEE), the fluorescence of the immobilized CAEA-H could be specifically turned on via the aggregation of the SPB particles. This fluorescence "turn on" sensor could selectively detect Pb2+ among five different metal ions with a relatively wide detecting range (0-1.67 mM) and good linear relationship (R 2 = 0.9958). Moreover, the aggregating behavior and nano-structure of CAEA-H loaded SPB have been systematically analyzed via small angle X-ray scattering, turbidity titration, and Zeta-potential measurement. Based on a series of control experiments, we finally gain an insight into the sensing mechanism of this novel sensing probe. This contributed a proof of concept demonstration that sensitive and selective chemical detection can be achieved via a C-dot/SPB synergistic platform

Exploring the Limitations of the Shielding Function of Categorization Rules in Task-Switching

Applying categorization rules narrows attention toward the relevant features of a target and helps participants to ignore the irrelevant features of the target. This is called the shielding function of categorization rules. Here we explored the limitation of the shielding function in two task-switching experiments. In Experiment 1, we assigned each target a single digital numeral as an additional feature in addition to conventional bivalent features as in the previous task-switching experiments with bivalent tasks. In the first two stages of Experiment 1, half of the participants learned the numeral-response associations and the other half used an alternative numeral-categorization rule to infer the response. Without participants applying conventional task-switching rules, the switching costs disappeared. Moreover, when participants performed tasks by numeral-response associations the bivalent features interfered with response retrieval and caused response-congruency effects, whereas when participants applied the numeral-categorization rule, the bivalent features were shielded away and thereby the response-congruency effects disappeared. In the third stage, in which all participants applied task-switching rules by discriminating between bivalent features (i.e., filling and orientations), we found task-switching costs and response-congruency effects. In Experiment 2, new bivalent features produced stronger interference compared to Experiment 1. As a consequence, participants in both the association group and the numeral-categorization rule group showed significant response-congruency effects in the first two stages, where task-switching rules were not introduced. It follows that the shielding function of categorization rules has limits—strong interference from bivalent features can break down the shielding function. In addition, participants in the association group showed task-switching costs without being informed about the task-switching rules. We propose that strong proactive interference can produce task-switching costs even without the use of task-switching rules

A photo-triggered and photo-calibrated nitric oxide donor: rational design, spectral characterizations, and biological applications

Nitric oxide (NO) donors are valuable tools to probe the profound implications of NO in health and disease. The elusive nature of NO bio-relevance has largely limited the use of spontaneous NO donors and promoted the development of next generation NO donors, whose NO release is not only stimulated by a trigger, but also readily monitored via a judiciously built-in self-calibration mechanism. Light is without a doubt the most sensitive, versatile and biocompatible method of choice for both triggering and monitoring, for applications in complex biological matrices. Herein, we designed and synthesized an N-nitroso rhodamine derivative (NOD560) as a photo-triggered and photo-calibrated NO donor to address this need. NOD560 is essentially non-fluorescent. Upon irradiation by green light (532nm), it efficiently release NO and a rhodamine dye, the dramatic fluorescence turn-on from which could be harnessed to conveniently monitor the localization, flux, and dose of NO release. The potentials of NOD560 for in vitro biological applications were also exemplified in in vitro biological models, i.e. mesenchymal stem cell (MSC) migration suppression. NOD560 is expected to complement the existing NO donors and find widespread applications in chemical biological studies

Association analyses of East Asian individuals and trans-ancestry analyses with European individuals reveal new loci associated with cholesterol and triglyceride levels

Large-scale meta-analyses of genome-wide association studies (GWAS) have identified >175 loci associated with fasting cholesterol levels, including total cholesterol (TC), high-density lipoprotein cholesterol (HDL-C), low-density lipoprotein cholesterol (LDL-C), and triglycerides (TG). With differences in linkage disequilibrium (LD) structure and allele frequencies between ancestry groups, studies in additional large samples may detect new associations. We conducted staged GWAS meta-analyses in up to 69,414 East Asian individuals from 24 studies with participants from Japan, the Philippines, Korea, China, Singapore, and Taiwan. These meta-analyses identified (P < 5 × 10-8) three novel loci associated with HDL-C near CD163-APOBEC1 (P = 7.4 × 10-9), NCOA2 (P = 1.6 × 10-8), and NID2-PTGDR (P = 4.2 × 10-8), and one novel locus associated with TG near WDR11-FGFR2 (P = 2.7 × 10-10). Conditional analyses identified a second signal near CD163-APOBEC1. We then combined results from the East Asian meta-analysis with association results from up to 187,365 European individuals from the Global Lipids Genetics Consortium in a trans-ancestry meta-analysis. This analysis identified (log10Bayes Factor ≥6.1) eight additional novel lipid loci. Among the twelve total loci identified, the index variants at eight loci have demonstrated at least nominal significance with other metabolic traits in prior studies, and two loci exhibited coincident eQTLs (P < 1 × 10-5) in subcutaneous adipose tissue for BPTF and PDGFC. Taken together, these analyses identified multiple novel lipid loci, providing new potential therapeutic targets

ANALYSIS OF THE CIRCULAR ECONOMY IN THE CONSTRUCTION INDUSTRY

Master'sMASTER OF SCIENCE (ENVIRONMENTAL MANAGEMENT) (MEM