A Stability Pact for the Caucasus in Theory and Practice - A Supplementary Note. CEPS Working Document No. 152, September 2000

In response to appeals of the leaders of the South Caucasus for a Stability Pact for the region, CEPS published in May 2000 a consultative document with a comprehensive proposal (available on www.ceps.be). Subsequently the authors have held extensive consultations with the leaders in all three states of the South Caucasus, and in four of the key autonomies (Nagorno Karabakh, Abkhazia, Adjaria, Ossetia). The present paper draws together the information and ideas collected during these consultations, although the conclusions are only attributable to the authors. The main argument of the original document is maintained, and strengthened with more precise views on how the conflicts might be solved within the framework of a Stability Pact. However the proposed Stability Pact process could be more than just an approach to conflict resolution. It has systemic or even constitutional aspects, with elements to overcome the transitional problems of the weak state and ease the confrontations of traditional notions such as independence versus territorial integrity, or the choice between federation and confederation, which are part of the present impasse. Particular consideration is also given to how a Caucasus Stability Pact could serve the interests of Russia as the region’s key player, together with enhanced cooperation with the EU over a Southern Dimension concept

Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation

We employed molecular dynamics simulations on the water solvation of conically shaped carbon nanoparticles. We explored the hydrophobic behaviour of the nanoparticles and investigated microscopically the cavitation of water in a conical confinement with different angles. We performed additional molecular dynamics simulations in which the carbon structures do not interact with water as if they were in vacuum. We detected a waving on the surface of the cones that resembles the shape agitations of artificial water channels and biological porins. The surface waves were induced by the pentagonal carbon rings (in an otherwise hexagonal network of carbon rings) concentrated near the apex of the cones. The waves were affected by the curvature gradients on the surface. They were almost undetected for the case of an armchair nanotube. Understanding such nanoscale phenomena is the key to better designed molecular models for membrane systems and nanodevices for energy applications and separation

Correction: Conformational features of 4-(N)-squalenoyl-gemcitabine in solution: a combined NMR and molecular dynamics investigation

Correction for 'Conformational features of 4-(N)-squalenoyl-gemcitabine in solution: a combined NMR and molecular dynamics investigation' by Ceruti Maurizio et al., New J. Chem., 2015, 39, 3484–3496

Graphene stimulates the nucleation and growth rate of NaCl crystals from hypersaline solution via membrane crystallization

Advanced graphene engineered membranes designed for sustainable crystallization of high-quality crystals from hypersaline water

The European Union, Russia and the Eastern region: The analytics of government for sustainable cohabitation

This article applies the Foucauldian premise of governmentality and the analytics of government framework to demonstrate how exclusive modalities of power – of the European Union (EU) and Russia – and their competing rationalities relate, intersect and become, counter-intuitively, inextricable in their exercise of governance over the eastern neighbourhood. This particular approach focuses on power as a process to gauge the prospects for compatibility and cohabitation between the EU and Russia. Using original primary evidence, this article contends that cohabitation between these two exclusive power modalities is possible and even inevitable, if they were to legitimise their influence over the contested eastern region. It also exposes a fundamental flaw in the existing power systems, as demonstrated so vividly in the case of Ukraine – that is, a neglect for the essential value of freedom in fostering subjection to one’s authority, and the role of ‘the other’ in shaping the EU–Russian power relations in the contested regio

Modellistica di membrane polimeriche dense con tecniche di dinamica molecolare per lo studio delle loro proprieta' di trasporto e strutturali

Dottorato di ricerca in tecnologie chimiche e dei nuovi materiali. 12. ciclo. A.a. 1998-99. Supervisore E. Drioli. Coordinatore R. AielloConsiglio Nazionale delle Ricerche - Biblioteca Centrale - P.le Aldo Moro, 7, Rome; Biblioteca Nazionale Centrale - P.za Cavalleggeri, 1, Florence / CNR - Consiglio Nazionale delle RichercheSIGLEITItal

On the Consistency of the Exfoliation Free Energy of Graphenes by Molecular Simulations

Monolayer graphene is now produced at significant yields, by liquid phase exfoliation of graphites in solvents. This has increased the interest in molecular simulation studies to give new insights in the field. We use decoupling simulations to compute the exfoliation free energy of graphenes in a liquid environment. Starting from a bilayer graphene configuration, we decouple the Van der Waals interactions of a graphene monolayer in the presence of saline water. Then, we introduce the monolayer back into water by coupling its interactions with water molecules and ions. A different approach to compute the graphene exfoliation free energy is to use umbrella sampling. We apply umbrella sampling after pulling the graphene monolayer on the shear direction up to a distance from a bilayer. We show that the decoupling and umbrella methods give highly consistent free energy results for three bilayer graphene samples with different size. This strongly suggests that the systems in both methods remain closely in equilibrium as we move between the states before and after the exfoliation. Therefore, the amount of nonequilibrium work needed to peel the two layers apart is minimized efficiently

Studio teorico di membrane bicompatibili per applicazioni farmaceutiche

Dottorato di Ricerca in Ingegneria Chimica e dei Materiali, Ciclo XXII SSD CHIM/072008-2009To design advanced dosage forms, suitable carrier materials are used to overcome the undesirable properties of drug molecules. Hence various kinds of high-performance biomaterials are being constantly developed. From the viewpoint of the optimization of pharmacotherapy, drug release should be controlled in accordance with the therapeutic purpose and pharmacological properties of active substances. The main objective of the present thesis was to characterize the interactions between drugs and drug carriers by using combined molecular dynamics, molecular mechanics, and docking computational techniques. These simulations are likely to benefit the study of materials by increasing our understanding of their chemical and physical properties at a molecular level and by assisting us in the design of new materials and predicting their properties. Simulations are usually considerably cheaper and faster than experiments. Molecular simulations also offer a unique perspective on the molecular level processes controlling structural, physical, optical, chemical, mechanical, and transport properties. In particular the attention was put on cyclodextrinic carriers supported on membrane and molecularly imprinted polymers. Thus, structural information, such as the geometries of the cyclodextrinic complexes, and thermodynamic data, i.e. the variation of the enthalpy, were considered to draw a complete picture of the βCD-drug interactions. The results were in good agreement with the experimental data found in the measurement of stability constants. Finally the molecular dynamics on the polymeric system formed by adding on the surface of PEEK-WC the βCD-drug complex showed the release of the included drug in a water solution. The docking and molecular mechanics techniques provided also informations on the geometry and the energy of complexation of a β-cyclodextrin derivative with naringin showing that the driving force for the host-guest complexation is due to the van der Waals interaction. Moreover the molecular dynamics calculations provided details on the complexation of naringin on the PEEK-WC surface containing the β-cyclodextrin derivative. The binding affinity and selectivity of MIP towards drug template were calculated from the interaction energy between the ligand and the monomers and from docking simulations, respectively, as also the number of hydrogen bonds was determined. Our computational results shown a higher interaction energy between the drug template and monomers and justified the experimental data of selective recognition and rebinding of the template in terms of MIP performance confirming the reliability of our computational method. Moreover the diffusion coefficient of 5-FU into a PMAA matrix on the release step was determined.Thus, atomistic modelling of material structure was a tool for understanding the mechanisms of physical processes on atomic and molecular levels, gaining insights into the molecular origins of behaviour of bulk polymers.Università degli Studi della Calabri

Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation

We employed molecular dynamics simulations on the water solvation of conically shaped carbon nanoparticles. We explored the hydrophobic behaviour of the nanoparticles and investigated microscopically the cavitation of water in a conical confinement with different angles. We performed additional molecular dynamics simulations in which the carbon structures do not interact with water as if they were in vacuum. We detected a waving on the surface of the cones that resembles the shape agitations of artificial water channels and biological porins. The surface waves were induced by the pentagonal carbon rings (in an otherwise hexagonal network of carbon rings) concentrated near the apex of the cones. The waves were affected by the curvature gradients on the surface. They were almost undetected for the case of an armchair nanotube. Understanding such nanoscale phenomena is the key to better designed molecular models for membrane systems and nanodevices for energy applications and separation