University of Lorraine

About: University of Lorraine is a education organization based out in Nancy, France. It is known for research contribution in the topics: Population & Nonlinear system. The organization has 11942 authors who have published 25010 publications receiving 425227 citations. The organization is also known as: Lorraine University.

The paradox of hydrogen-bonded anion-anion aggregates in oxoanions: a fundamental electrostatic problem explained in terms of electrophilic···nucleophilic interactions.

Abstract: A theoretical study of anionic complexes formed by two partly deprotonated oxoacids joined by hydrogen bonds has been carried out at the MP2 computational level. In spite of the ionic repulsion, local energy minima are found both in the gas phase and in aqueous solution. Electrostatic potential and electron density topologies, and the comparison with neutral complexes formed by oxoacids, reveal that the ionization has no significant effect on the properties of the hydrogen bonds. The stability of the complexes in the gas phase is explained by attractive forces localized in a volume situated in the hydrogen bond and defined as the electrostatic attraction region (EAR) and determined by the topological analyses of the electron density and the electrostatic potential, and by the electric field lines. In solution, the strong anionic repulsion is mostly screened by the effect of the surrounding polar solvent, which only leads to a weak destabilizing interaction in the hydrogen bond region and finally favors th...

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics.

Abstract: The photochemistry of benzophenone, a paradigmatic organic molecule for photosensitization, was investigated by means of surface-hopping ab initio molecular dynamics. Different mechanisms were found to be relevant within the first 600 fs after excitation; the long-debated direct (S1 → T1) and indirect (S1 → T2 → T1) mechanisms for population of the low-lying triplet state are both possible, with the latter being prevalent. Moreover, we established the existence of a kinetic equilibrium between the two triplet states, never observed before. This fact implies that a significant fraction of the overall population resides in T2, eventually allowing one to revisit the usual spectroscopic assignment proposed by transient absorption spectroscopy. This finding is of particular interest for photocatalysis as well as for DNA damages studies because both T1 and T2 channels are, in principle, available for benzophenone-mediated photoinduced energy transfer toward DNA.

Closed loop supply chain network for local and distributed plastic recycling for 3D printing: a MILP-based optimization approach

Abstract: Recent research and initiatives increasingly propose a new approach, based on distributed plastic recycling for open-source (OS) 3D printing technologies, as a way to deal with the issue of plastic waste and to support the development of the circular economy (CE). Distributed recycling can be thought of as a sort of “smart grid”, composed of small and coordinated recycling units. However, the operational complexity of this distributed approach limits its application. Furthermore, the environmental and economic advantages have yet to be demonstrated. This article therefore explores the economic and environmental feasibility of this distributed plastic recycling approach from a logistics perspective, as a step towards its validation. To achieve this, an optimization mixed integer linear programming (MILP) model was used as an evaluation tool, representing a local closed loop supply chain (CLSC) network. The proposed model is illustrated using a case study of a university seeking to implement a distributed recycling demonstrator in order to recover 3D printing wastes from secondary schools in the northeast of France. Following this step, a sensitivity analysis was carried out considering the market variations (price of virgin plastic filament) and the amount of available plastic waste derived from the schools. The results obtained show positive economic and environmental benefits of carrying out this new method of plastic recycling. This work serves as a basis for continuing to explore the feasibility and replication of the distributed plastic recycling network in other contexts.

Anxiety symptoms and coping strategies in the perinatal period.

Abstract: The aim of the present study was to explore the prospective relationship between anxiety symptoms and coping strategies during late pregnancy and early postpartum. Participants completed the Hospital Anxiety Depression-Anxiety subscale and Carver’s Brief COPE at two time points, namely during the last trimester of pregnancy (N = 400) and at two months postpartum (N = 158). Antenatally, 18.8% of pregnant women presented severe anxiety symptoms while 20.2% of women presented severe anxiety symptoms after birth. Carver's proposed coping styles allowed to significantly distinguish between anxious and non anxious women during these two periods. Anxious women used significantly more inappropriate coping and less adaptive coping responses, such as self-blame and denial of reality, which remained associated with anxiety in the perinatal period. Our results also indicated a decrease in adaptive coping in women without anxiety after birth (e.g. acceptance, positive reframing). Our findings confirm that antenatal and postnatal anxiety symptoms occur frequently and that inappropriate and/or non functional coping may account for persisting anxiety after childbirth. Limitations: Data were based on self-reports and participating women were predominantly primiparous. A high drop-out rate at two months postpartum must also be acknowledged.