Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water

We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of all-atom models of water. We demonstrate that it is capable of forcing the growth of ice nuclei in supercooled liquid water simulated using the TIP4P/2005 model using overbiassed umbrella sampling Monte Carlo simulations. However, even with such an order parameter, the dynamics of ice growth in deeply supercooled liquid water in all-atom models of water are shown to be very slow, and so the computation of free energy landscapes and nucleation rates remains extremely challenging.Comment: This version incorporates the minor changes made to the paper following peer revie

Flight Gate Assignment with a Quantum Annealer

Optimal flight gate assignment is a highly relevant optimization problem from airport management. Among others, an important goal is the minimization of the total transit time of the passengers. The corresponding objective function is quadratic in the binary decision variables encoding the flight-to-gate assignment. Hence, it is a quadratic assignment problem being hard to solve in general. In this work we investigate the solvability of this problem with a D-Wave quantum annealer. These machines are optimizers for quadratic unconstrained optimization problems (QUBO). Therefore the flight gate assignment problem seems to be well suited for these machines. We use real world data from a mid-sized German airport as well as simulation based data to extract typical instances small enough to be amenable to the D-Wave machine. In order to mitigate precision problems, we employ bin packing on the passenger numbers to reduce the precision requirements of the extracted instances. We find that, for the instances we investigated, the bin packing has little effect on the solution quality. Hence, we were able to solve small problem instances extracted from real data with the D-Wave 2000Q quantum annealer.Comment: Updated figure

More What Duchenne Smiles Do, Less What They Express

We comment on an article by Sheldon et al. from a previous issue of Perspectives (May 2021). They argued that the presence of positive emotion (Hypothesis 1), the intensity of positive emotion (Hypothesis 2), and chronic positive mood (Hypothesis 3) are reliably signaled by the Duchenne smile (DS). We reexamined the cited literature in support of each hypothesis and show that the study findings were mostly inconclusive, irrelevant, incomplete, and/or misread. In fact, there is no single (empirical) article that would unanimously support the idea that DSs function solely as indicators of felt positive affect. Additional evidence is reviewed, suggesting that DSs can be—and often are—displayed deliberately and in the absence of positive feelings. Although DSs may lead to favorable interpersonal perceptions and positive emotional responses in the observer, we propose a functional view that focuses on what facial actions—here specifically DSs—do rather than what they express

Financial panic and emerging market funds

This article studies equity investment of emerging-market funds based on the 2003–2009 weekly data and compares the dynamics of flow and return between tranquil period and financial panic based on the experience of the latest 2008–2009 global financial crisis. First, we find that the well-documented positive feedback trading is a tranquil-period phenomenon such that it is more difficult in general for emerging-market funds to attract new investment in financial panic. Second, the predictive power of flow on return is driven by a combination of price pressure and information effects in tranquil period, while the information effect dominates in financial panic. Third, the underlying co-movements or contagion of flow across the emerging-market funds influence the association between flow and return. Overall, the findings highlight the importance of accounting for state-dependent dynamics as well as cross-regional co-movements in the analysis of flow and return

Sustainability performance measurement : a preliminary classification framework of models and indicators

In this position paper we focus on the diversity of sustainability measurements. Based on existing research on performance measurement, we propose a preliminary classification framework summarizing sustainability models and indicators. By describing illustrative examples, we claim that several models and indicators can be distinguished with their own peculiarities. Having such a framework is interesting for both academia and business to structure the range of models and indicators and to ultimately select the appropriate sustainability measurement approach. The proposed framework should be validated by further research

Multidimensional platform design

Successful platforms attract not just many users, but also those of the right kind. 'The right kind of user' is one who can either be directly monetized or who differentially attracts other valuable users. Bonacich centrality on the network of user sorting with direct value of monetization captures this feedback loop and thus characterizes the value of user characteristics. We use this value to determine optimal steady-state platform design and reliable means for platforms to reach such a steady state. We apply these results respectively to explain the dynamic growth strategy of social networks and urban development policies of cities

Comparability of Microarray Data between Amplified and Non Amplified RNA in Colorectal Carcinoma

Microarray analysis reaches increasing popularity during the investigation of prognostic gene clusters in oncology. The standardisation of technical procedures will be essential to compare various datasets produced by different research groups. In several projects the amount of available tissue is limited. In such cases the preamplification of RNA might be necessary prior to microarray hybridisation. To evaluate the comparability of microarray results generated either by amplified or non amplified RNA we isolated RNA from colorectal cancer samples (stage UICC IV) following tumour tissue enrichment by macroscopic manual dissection (CMD). One part of the RNA was directly labelled and hybridised to GeneChips (HG-U133A, Affymetrix), the other part of the RNA was amplified according to the ?Eberwine? protocol and was then hybridised to the microarrays. During unsupervised hierarchical clustering the samples were divided in groups regarding the RNA pre-treatment and 5.726 differentially expressed genes were identified. Using independent microarray data of 31 amplified vs. 24 non amplified RNA samples from colon carcinomas (stage UICC III) in a set of 50 predictive genes we validated the amplification bias. In conclusion microarray data resulting from different pre-processing regarding RNA pre-amplification can not be compared within one analysis

Moral Distress in Critical Care Nursing: The State of the Science

Background: Moral distress is a complex phenomenon frequently experienced by critical care nurses. Ethical conflicts in this practice area are related to technological advancement, high intensity work environments, and end-of-life decisions. Objectives: An exploration of contemporary moral distress literature was undertaken to determine measurement, contributing factors, impact, and interventions. Review Methods: This state of the science review focused on moral distress research in critical care nursing from 2009 to 2015, and included 12 qualitative, 24 quantitative, and 6 mixed methods studies. Results: Synthesis of the scientific literature revealed inconsistencies in measurement, conflicting findings of moral distress and nurse demographics, problems with the professional practice environment, difficulties with communication during end-of-life decisions, compromised nursing care as a consequence of moral distress, and few effective interventions. Conclusion: Providing compassionate care is a professional nursing value and an inability to meet this goal due to moral distress may have devastating effects on care quality. Further study of patient and family outcomes related to nurse moral distress is recommended

ENERGY CHARACTERISTICS OF ETHANOL-DIESEL MIX FOR AUTOMOTIVE USE

 This research work investigates the power output obtained from ethanol- diesel mix from a diesel engine. A 1% to 5% by volume of 99.6% ethanol was mixed with diesel fuel. A 500ml of each mix was used to power a 9.545kW diesel engine and the engine speed, torque, power and specific fuel consumption (sfc) were determined. Performance test indicates a 4.2% drop in power output at a 5% ethanol addition to diesel and an increase in specific fuel consumption by 1.2%. Five volumetric dilution were made resulting in the following trend: flash point ( , kinematic viscosity (4.212  , 3.773mm2/s, 3.533 mm2/s, 3.207 mm2/s, 3.016 mm2/s, 2.965 mm2/s ); dynamic viscosity (3.5 MPa.s, 3.1 MPa.s, 2.9 MPa,s, 2.6 MPa.s, 2.4 MPa.s, 2.3 MPa.s) and density ( 0.8310, 0.82158, 0.8208, 0.8108, 0.7958, 0.7758); Shaft speed (1423rpm, 1352rpm, 1286rpm, 1193rpm, 1135rpm, 1052rpm); torque (64Nm ,67Nm ,70Nm, 75Nm , 78Nm, 83Nm); Power output (9.545kW, 9.487kW, 9.428kW, 9.371kW, 9.272kW, 9.142kW) with increased ethanol addition. This shows that the energy content of ethanol-diesel mix is lower than that of diesel fuel leading to a low power output compared to diesel fuel. http://dx.doi.org/10.4314/njt.v35i1.1