Sine-Gordon theory for the equation of state of classical hard-core Coulomb systems. II. High-temperature expansion

We perform a high-temperature expansion of the grand potential of the restrictive primitive model of electrolytes in the frame of the extended sine-Gordon theory exposed in the companion paper. We recover a result already obtained by Stell an Lebowitz (J. Chem. Phys., 49, 3706 (1968)) by means of diagrammatic expansions

Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals

Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very costly, especially when dealing with response properties of materials to e.g. electric fields, which require a good description of the perturbed electronic density. In this work, we use Gaussian process regression (GPR) to predict the static polarizability and dielectric susceptibility of molecules and molecular crystals. We combine this framework with ab initio molecular dynamics to predict their anharmonic vibrational Raman spectra. We stress the importance of data representation, symmetry, and locality, by comparing the performance of different flavors of GPR. In particular, we show the advantages of using a recently developed symmetry-adapted version of GPR. As an examplary application, we choose Paracetamol as an isolated molecule and in different crystal forms. We obtain accurate vibrational Raman spectra in all cases with fewer than 1000 training points, and obtain improvements when using a GPR trained on the molecular monomer as a baseline for the crystal GPR models. Finally, we show that our methodology is transferable across polymorphic forms: we can train the model on data for one structure, and still be able to accurately predict the spectrum for a second polymorph. This procedure provides an independent route to access electronic structure properties when performing force-evaluations on empirical force-fields or machine-learned potential energy surfaces

Estimating public transport congestion in UK urban areas with open transport models

Operational urban transport models require to gather heterogeneous sets of data and often integrate different sub-models. Their systematic validation and reproducible application therefore remains problematic. We propose in this contribution to build transport models from the bottom-up using scientific workflow systems with open-source components and data. These open models are aimed in particular at estimating congestion of public transport in all UK urban areas. This allows us building health indicators related to public transport density in the context of the COVID-19 crisis, and testing related policies

Reply to: Comment on `Long-range electrostatic interactions between like-charged colloids: steric and confinement effects'

In his Comment (cond-mat/0104060) to [Phys. Rev. E 60, 6530 (1999)], Mateescu shows that while the effective interactions remain repulsive when the specific size of the micro-ions is taken into account via a Modified Poisson-Boltzmann equation, a similar conclusion cannot be reached for the situation of complete lateral confinement. This point is correct but has already been considered in a more general study [Phys. Rev. E 62, R1465 (2000), where repulsion is generically obtained]; moreover, we argue that it illustrates the irrelevancy of the notion of pair potential in completely confined configurations, as shown on a simple example

Short-term changes in particulate fluxes measured by drifting sediment traps during end summer oligotrophic regime in the NW Mediterranean Sea

Short-term changes in the flux of particulate matter were determined in the central north western Mediterranean Sea (near DYFAMED site) using drifting sediment traps at 200 m depth in the course of the DYNAPROC 2 cruise (14 September–17 October 2004). In this period of marked water column stratification, POC fluxes varied by an order of magnitude, in the range of 0.03–0.29 mgC m<sup>−2</sup> h<sup>−1</sup> over the month and showed very rapid and high variations. Particulate carbon export represented less than 5% of integrated primary production, suggesting that phytoplankton production was essentially sustained by internal recycling of organic matter and retained within the photic zone. While PON and POP fluxes paralleled one another, the elemental ratios POC/PON and POC/POP, varied widely over short-term periods. Values of these ratios generally higher than the conventional Redfield ratio, together with the very low chlorophyll a flux recorded in the traps (mean 0.017 μg m<sup>−2</sup> h<sup>−1</sup>), and the high phaeopigment and acyl lipid hydrolysis metabolite concentrations of the settling material, indicated that the organic matter reaching 200 m depth was reworked (by grazing, fecal pellets production, degradation) and that algal sinking, dominated by nano- and picoplankton, made a small contribution to the downward flux. Over time, the relative abundance of individual lipid classes in organic matter (OM) changed from glycolipids-dominated to neutral (wax esters, triacylglycerols) and phospholipids-dominated, suggesting ecosystem maturation as well as rapid and continual exchanges between dissolved, suspended and sinking pools. Our most striking result was documenting the rapid change in fluxes of the various measured parameters. In the situation encountered here, with dominant regenerated production, a decrease of fluxes was noticed during windy periods (possibly through reduction of grazing). But fluxes increased as soon as calm conditions settle

Drug related problems and pharmacist interventions in a geriatric unit employing electronic prescribing

Background Computerised physician order entry (CPOE) and the integration of a pharmacist in clinical wards have been shown to prevent drug related problems (DRPs). Objectives The primary objective was to make an inventory of the DRPs and resident pharmacist on-ward interventions (PIs) identified in a geriatric acute care unit using CPOE system. The secondary objective was to evaluate the physicians\u27 acceptance of the proposed interventions. Setting A 26-bed geriatric ward of a 1,300-bed teaching hospital. Method A 6-month descriptive study with prescription analysis and recommendations to physicians by a resident pharmacist during five half days a week. Main outcome measures Patients\u27 characteristics, number of prescribed drugs per patient, nature and frequency of DRPs and PIs, physicians\u27 acceptance and drugs questioned. Results Resident pharmacist reviewed 311 patients and identified 241 DRPs. One hundred and fifty-two patients (49 %) had at least one DRP (mean +/- A SD age 87 +/- A 6 years, mean +/- A SD number of prescribed drugs 10.7 +/- A 3.4). Most frequent DRPs were: untreated indication (n = 58, 24.1 %), dose too high (n = 46, 19.1 %), improper administration (n = 31, 12.9 %) and drug interactions (n = 23, 9.5 %). The rate of physicians\u27 acceptance was 90.0 % (7.5 % refusals, 2.5 % not assessable). DRPs related to CPOE system misuse (n = 35, 14.5 %) appeared as a worrying phenomenon (e.g., errors in selecting dosage or unit, or duplication of therapy). Conclusion A resident pharmacist detected various DRPs. Most PIs were accepted. DRPs related to the misuse of the CPOE system appeared potentially dangerous and need particular attention by healthcare professionals. The description of the DRPs is an essential step for implementation of targeted clinical pharmacy services in order to optimize pharmacists\u27 job time

Phosphate availability and the ultimate control of new nitrogen input by nitrogen fixation in the tropical Pacific Ocean

International audienceDue to the low atmospheric input of phosphate into the open ocean, it is one of the key nutrients that could ultimately control primary production and carbon export into the deep ocean. The observed trend over the last 20 years has shown a decrease in the dissolved inorganic phosphate (DIP) pool in the North Pacific gyre, which has been correlated to the increase in di-nitrogen (N2) fixation rates. Following a NW-SE transect, in the Southeast Pacific during the early austral summer (BIOSOPE cruise), we present data on DIP, dissolved organic phosphate (DOP) and particulate phosphate (PP) pools along with DIP turnover times (TDIP) and N2 fixation rates. We observed a decrease in DIP concentration from the edges to the centre of the gyre. Nevertheless the DIP concentrations remained above 100 nmol L-1 and T DIP was more than 6 months in the centre of the gyre; DIP availability remained largely above the level required for phosphate limitation to occur and the absence of Trichodesmium spp and low nitrogen fixation rates were likely to be controlled by other factors such as temperature or iron availability. This contrasts with recent observations in the North Pacific Ocean at the ALOHA station and in the western Pacific Ocean at the same latitude (DIAPALIS cruises) where lower DIP concentrations (-1) and T DIP 2 fixation rates and possibly carbon dioxide sequestration, if the primary ecophysiological controls, temperature and/or iron availability, were alleviated