Molecular dynamics simulations of diffusion of submonolayer polar liquid lubricant films on solid surfaces

A fundamental understanding of the diffusion phenomena of submonolayer polar liquid films is important for achieving reliable lubrication between moving mechanical parts separated by a nanometer-sized gap. To acquire this understanding, we conducted molecular dynamics (MD) simulations of diffusion phenomena of submonolayer polar perfluoropolyether (PFPE) Zdol films on solid surfaces. To improve the accuracy of these simulations, we developed an all-atom model that includes hydrogen-bond potential and refined atomic charges for Zdol molecules and tested it through MD simulations of spreading of step-shaped submonolayer PFPE films. Our MD simulations reproduced the experimentally observed effects of polar end groups on the diffusion speed and molecular conformation of Zdol. We then conducted MD simulations of self-diffusion of submonolayer Zdol films; these simulations demonstrated that as the thickness of the submonolayer Zdol films decreases, molecular conformation becomes flatter and the self-diffusion coefficient decreases. These changes in molecular conformation partially explain our experimental finding that the spreading of step-shaped submonolayer polar PFPE films slows down with decreasing initial thickness.     

Patient views of adverse events: comparisons of self-reported healthcare staff attitudes with disclosure of accident information

In the present paper, we report results of surveys in 2003 in Japan and Denmark about patients' views about adverse events, focusing on the actions of healthcare staff involved in a medical accident. Results show that patients were more likely to indicate negative expectations to a doctor's reactions after a medical accident when asked in general terms than when asked in relation to concrete case stories. When asked in general terms, 66% (47%) of Japanese (Danish) respondents expected that doctors sometimes hold back on providing information to patients about a medical accident, while 37% (7%) did so when asked about a concrete, mild-outcome case. We examine some possible reasons for the relatively high level of distrust of Japanese patients, and we discuss whether the seemingly lower level of disclosure in Japan than in Denmark and the negative stories in the Japanese press may have an impact. We also suggest some implications for introducing a patient-centred or customer-centred approach to risk management in healthcare and other domains.     

Low temperature hopping conduction in neutron transmutation doped isotopically enriched70Ge:Ga single crystals

The temperature dependence of variable range hopping resistivity in neutron transmutation doped (NTD) isotopically enriched⁷⁰Ge:Ga samples is reported. Five samples with compensation ratios K less than 0.001 and Ga concentrations between 3×10¹⁶ and 1.77×10¹⁷ cm^–3 were studied. All samples investigated show the ln T^–1/2 dependence in the temperature range below 1.5K. As thermistor materials NTD⁷⁰Ge:Ga samples are found to have more than factor of two higher sensitivity than commonly used natural NTD Ge in the temperature range between 0.2K and 1K. Our results are compared with theoretical predictions for variable range hopping conduction.     

Dielectric Dispersion of Polycrystalline Aluminum Nitride at Microwave Frequencies

Complex permittivity of polycrystalline AlN was measured over the frequency range 100 MHz to 13 GHz using reflection coefficient and cavity resonator methods. Dielectric relaxation peaks of loss tangent were observed in the frequency range 200 MHz to 3 GHz. The maximum value of loss tangent was ∼200 × 10⁻⁴. Relative permittivities decreased by ∼4% with increased frequency at the region of relaxation peaks. It was shown that these dispersion frequencies were inversely proportional to the grain sizes of AlN and independent of purities and processes. Model calculations for elastic vibration of a single-crystal grain of AlN were performed to investigate the origin of the dielectric dispersion due to piezoelectric effect. The calculated results of elastic sphere and 14-faced-polyhedron models showed a good quantitative agreement with the observed dispersion frequencies, which suggested that the dispersion was due to a piezoelectric vibration of a single grain of AlN ceramics at microwave frequencies.     

Further study on different dopings into PbWO4 single crystals to increase the scintillation light yield

Since we presented our preliminary result (Nucl. Instr. and Meth. A 486 (2002) 170) at SCINT2001, we have continued our efforts to increase the light yield (LY) of PbWO₄ scintillators by extending different dopings with an aim to find a possibility of using PbWO₄ successfully in Positron Emission Tomography (PET). Overall result obtained for single doping as well as double and tripple co-dopings are summarized, including decay characteristics and radiation hardness. The LY in non-doped PbWO₄ crystals with a size of 10×10×(20–30) mm³ is 25–35 photolectrons/MeV (phe/MeV) corresponding to 3–4% of the LY in BGO, when measured with a bialkali photomultiplier during a gate of 1 μs. The maximum LY increased to 49 phe/MeV for single doping with Mo⁶⁺, 80 phe/MeV for double co-doping of Mo⁶⁺+Sb⁵⁺, and 85 phe/MeV for tripple co-doping of Mo⁶⁺+Cd²⁺+Sb⁵⁺. The radiation hardness is larger than 10⁵ Gy for each of the samples co-doped with Mo⁶⁺+Sb⁵⁺ and Mo⁶⁺+Cd²⁺+Sb⁵⁺, while it is much poorer in PWO:Mo⁶⁺. In each of these co-doped samples, a medium-speed green emission in the microsecond range is created besides the fundamental fast (a few nanoseconds range) blue one, giving a peak at 500 nm in the radioluminescence spectrum similarly as in PWO:Mo⁶⁺.     

Structural approach to nanoscience: a case study of complex and cluster formation in ZnBr2–ZnCl2 melts

Although the melt structure of glass-forming ZnCl₂ has so far been well studied, there exists quite little information on the structural change due to anion-substitution. In the present work, the short-range structure of ZnCl₂–ZnBr₂ mixture melts was analyzed systematically by time-of-flight pulsed neutron diffraction techniques, Raman spectroscopy, molecular orbital calculations, and molecular dynamics simulations. According to radial distribution analysis, it was found that there were tetrahedral structural units of ligand-substituted [ZnCl_nBr_4−n]²⁻ (n=0–4) in these melts, not implying the simple mixing of [ZnCl₄]²⁻ and [ZnBr₄]²⁻ units. Further detailed estimation indicated that the ligand-substituted complex anions were linked with each other by sharing a common anion.     

State-of-the-Art Molecular Dynamics Simulation Studies of RNA-Dependent RNA Polymerase of SARS-CoV-2

Molecular dynamics (MD) simulations are powerful theoretical methods that can reveal biomolecular properties, such as structure, fluctuations, and ligand binding, at the level of atomic detail. In this review article, recent MD simulation studies on these biomolecular properties of the RNA-dependent RNA polymerase (RdRp), which is a multidomain protein, of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are presented. Although the tertiary structures of RdRps in SARS-CoV-2 and SARS-CoV are almost identical, the RNA synthesis activity of RdRp of SARS-CoV is higher than SARS-CoV-2. Recent MD simulations observed a difference in the dynamic properties of the two RdRps, which may cause activity differences. RdRp is also a drug target for Coronavirus disease 2019 (COVID-19). Nucleotide analogs, such as remdesivir and favipiravir, are considered to be taken up by RdRp and inhibit RNA replication. Recent MD simulations revealed the recognition mechanism of RdRp for these drug molecules and adenosine triphosphate (ATP). The ligand-recognition ability of RdRp decreases in the order of remdesivir, favipiravir, and ATP. As a typical recognition process, it was found that several lysine residues of RdRp transfer these ligand molecules to the binding site such as a “bucket brigade.” This finding will contribute to understanding the mechanism of the efficient ligand recognition by RdRp. In addition, various simulation studies on the complexes of SARS-CoV-2 RdRp with several nucleotide analogs are reviewed, and the molecular mechanisms by which these compounds inhibit the function of RdRp are discussed. The simulation studies presented in this review will provide useful insights into how nucleotide analogs are recognized by RdRp and inhibit the RNA replication.     

Mutagenicity and DNA-damaging activity of decomposed products of food colours under UV irradiation

Five synthetic food colours Food Red Nos 3, 40 and 102 and Food Blue Nos 1 and 2, and their UV irradiated products were tested for mutagenic activity by means of the Ames test using Salmonella typhimurium strains TA98 and TA100. Food colours were irradiated with UV light for 14 days. Food Red Nos 3, 40 and 102 and Food Blue No. 1 were non-mutagenic before and after irradiation. UV irradiated products of Food Blue No. 2 were mutagenic in TA98 with or without S-9 mix. The mutagenic activity increased with increasing irradiation period, reached maximum potency on day 6, and then decreased. Moreover, Food Blue No. 2 showed DNA-damaging activity after 14 days of irradiation in rec-assay using Bacillus subtilis strains H17 and M45. The capillary electrophoresis was applied for the analysis of UV irradiated products of Food Blue No. 2. The original peak of Food Blue No. 2 was decomposed into seven peaks after UV irradiation.     

Cooperative behavior of various agents in dynamic environment

The multi-agent model is a model in which agents with limited ability cooperate each other to accomplish a goal. In this paper, we introduce a multi-agent model in which agents are created to imitate real ants. There are two different type of agents, each type of which has a particular task. We designed agents to communicate each other by using pheromone considering noise. On this model, we observed cooperative behavior of agents and evaluated conditions to make an order of behavior in the model.