SAFT-γ Force Field for the Simulation of Molecular Fluids 6. Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes

AbstractThe SAFT-γ coarse graining methodology (Avendaño et al., 2011) is used to develop force fields for the fluid-phase behaviour of binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes. The effective intermolecular interactions between the coarse grained (CG) segments are directly related to macroscopic thermodynamic properties by means of the SAFT-γ equation of state for molecular segments represented with the Mie (generalised Lennard–Jones) intermolecular potential (Papaioannou et al., 2014). The unlike attractive interactions between the components of the mixtures are represented with a single adjustable parameter, which is shown to be transferable over a wide range of conditions. The SAFT-γ Mie CG force fields are used in molecular-dynamics simulations to predict the challenging (vapour+liquid) and (liquid+liquid) fluid-phase equilibria characterising these mixtures, and to study phenomena that are not accessible directly from the equation of state, such as the interfacial properties. The description of the fluid-phase equilibria and interfacial properties predicted with the SAFT-γ Mie force fields is in excellent agreement with the corresponding experimental data, and of comparable if not superior quality to that reported for the more sophisticated atomistic and united-atom models

SAFT-γ force field for the simulation of molecular fluids: 8. hetero-group coarse-grained models of perfluoroalkylalkanes assessed with new vapour-liquid interfacial tension data

The air-liquid interfacial behaviour of linear perfluoroalkylalkanes (PFAAs) is reported through a combined experimental and computer simulation study. The surface tensions of seven liquid PFAAs (perfluorobutylethane, F4H2; perfluorobutylpentane, F4H5; perfluorobutylhexane, F4H6, perfluorobutyloctane, F4H8; perfluorohexylethane, F6H2; perfluorohexylhexane, F6H6; and perfluorohexyloctane, F6H8) are experimentally determined over a wide temperature range (276 to 350 K). The corresponding surface thermodynamic properties and the critical temperatures of the studied compounds are estimated from the temperature dependence of the surface tension. Experimental density and vapour pressure data are employed to parameterize a generic heteronuclear coarse-grained intermolecular potential of the SAFT- γ family for PFAAs. The resulting force field is used in direct molecular dynamics simulations to predict with quantitative agreement the experimental tensions and to explore the conformations of the molecules in the interfacial region revealing a preferential alignment of the PFAA molecules towards the interface and an enrichment of the perfluoro-groups at the outer interface region

SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range

In this work, we develop coarse-grained (CG) force fields for water, where the effective CG intermolecular interactions between particles are estimated from an accurate description of the macroscopic experimental vapour-liquid equilibria data by means of a molecular-based equation of state. The statistical associating fluid theory for Mie (generalised Lennard-Jones) potentials of variable range (SAFT-VR Mie) is used to parameterise spherically symmetrical (isotropic) force fields for water. The resulting SAFT-γ CG models are based on the Mie (8-6) form with size and energy parameters that are temperature dependent; the latter dependence is a consequence of the angle averaging of the directional polar interactions present in water. At the simplest level of CG where a water molecule is represented as a single bead, it is well known that an isotropic potential cannot be used to accurately reproduce all of the thermodynamic properties of water simultaneously. In order to address this deficiency, we propose two CG potential models of water based on a faithful description of different target properties over a wide range of temperatures: our CGW1-vle model is parameterised to match the saturated-liquid density and vapour pressure; our other CGW1-ift model is parameterised to match the saturated-liquid density and vapour-liquid interfacial tension. A higher level of CG corresponding to two water molecules per CG bead is also considered: the corresponding CGW2-bio model is developed to reproduce the saturated-liquid density and vapour-liquid interfacial tension in the physiological temperature range, and is particularly suitable for the large-scale simulation of bio-molecular systems. A critical comparison of the phase equilibrium and transport properties of the proposed force fields is made with the more traditional atomistic models

Discussion of Palestinian-Israeli Conflict in British Parliament Foreign Affairs Committee (2014)

The authors analyze the debates on the problem of the Middle East settlement in the Foreign Affairs Committee of the British Parliament, which took place in connection with the start of the American peace initiative in 2013-14. A general description of the discussion of the Middle East issues at committee meetings during the government cadence of D. Cameron (2010-2016) is given. Particular attention is paid to the positions of the parties to the conflict, stated at the meeting by the diplomats of Israel and Palestine. The key issues of the Palestinian-Israeli confrontation are considered: issues of permanent status (borders, refugees, Israeli settlements, the status of Jerusalem) and security issues discussed at the negotiations held under the auspices of John Kerry. It is proved that the positions of the conflicting parties remained irreconcilable. It is noted that at this historical stage, none of the leading powers of the world had sufficient influence for an effective and successful settlement of the Palestinian-Israeli conflict. The novelty of the study lies in the fact that for the first time the documents of the British Parliament were introduced into scientific circulation in order to analyze the prospects for a Middle East settlement. The relevance of the study is due to the fact that the Palestinian-Israeli conflict remains a source of tension in the Middle East, continuing to influence the situation in the region and the policies of the leading world powers

Possible association between corneal infections and contact lenses wearing to correct ametropia in children

Possible association between corneal infections and contact lenses (CLs) wearing of various design to correct ametropia in children was analyzed. Between 2011 and April 2014, 20 children (7 boys, 13 girls) aged 9‑17 years which were diagnosed with traumatic keratitis were admitted to Morozov Children’s Hospital. All patients used CLs (rigid, n = 1; soft, n = 9; orthokeratology, n = 10) to correct ametropia for 6‑48 months. There are pretty strong evidences that CLs (including orthokeratology ones) provide better quality of vision and life as compared with spectacles, reduce myopia progression, and promote better accommodation. However, in spite of these advantages, CLs have disadvantages as well. People who wear CLs may require frequent eye care specialist follow-up due to the higher risk of corneal disorders. Even nearly perfect CL represents a foreign body (especially for a children eye) that may provoke numerous complications including severe ones. With accurate fitting, proper care, and careful monitoring of the cornea, CLs should be safe and effective

Economic sanctions in the context of globalization

The aim of the study - to highlight the key changes in the Russian economy that occurred under the influence of sanctions in 2014 and 2022.Цель исследования - выделить ключевые изменения российской экономики, которые произошли под влиянием санкций в 2014 и 2022 года

Influence of type 2 sodium-glucose co-transporter inhibitors (dapagliflozin) on the indicators of total mortality in patients with type 2 diabetes (CARDIA-MOS study, Moscow)

BACKGROUND: The widespread use in clinical practice of drugs with cardio- and nephroprotective properties, in particular, sodium-glucose cotransporter type 2 inhibitors (SGLT2i), is based on the results of large-scale international randomized trials. Meanwhile, there are no data demonstrating the possibility of the influence of these drugs on mortality rates in real clinical practice in Russian patients. To study this issue, a CARDIA-MOS study was conducted on a population of patients with type 2 diabetes (T2DM) in Moscow.AIM: To study the effect of SGLT2i on the total mortality of patients with T2DM in Moscow.MATERIALS AND METHODS: To assess the frequency of different outcomes, two samples of patients were formed according to predetermined criteria: 1) patients who started therapy with SGLT2i (dapagliflozin) in 2017; 2) a control group of patients corresponding to the main group in terms of key indicators: age, duration of T2DM, presence of cardiovascular diseases, use of insulin therapy, HbA1c level.RESULTS: Firstly, an analysis of the data of 499 patients who started treatment with dapagliflozin in 2017, as well as 499 patients in the control group (n = 998) was made. The baseline characteristics of the patients were generally comparable. Pre-study SBP and HbA1c were worse in the dapagliflozin group. The use of dapagliflozin was associated with a 39% reduction in the relative risk of death from all causes (RR 0.614, 95% CI 0.417–0.903, p = 0.013), led to a decrease in HbA1c levels by 0.8% (from 8.5 to 7.7%, p<0.001) for 48 months. observations. The safety profile of dapagliflozin was comparable to that of the control groupCONCLUSION: The use of dapagliflozin in the treatment of patients with T2DM can reduce overall mortality and improve glycemic control

Англійська мова. Підсумковий контроль у формі комп’ютерного тестування: навчально-методична розробка для студентів IV курсу гуманітарних спеціальностей СНУ імені Лесі Українки

Запропонована навчально-методична розробка орієнтована на забезпечення студентів четвертого курсу факультетів історії, політології та національної безпеки, культури і мистецтв, педагогічної освіти та соціальної роботи, філології та журналістики, юридичного факультету матеріалом до складання екзамену з дисципліни «Іноземна мова (за професійним спрямуванням)» у формі комп’ютерного тестування. Посібник спрямований допомогти студентам у повторенні вивченого лексичного та граматичного матеріалу та перевірити рівень їхньої загальної іншомовної комунікативної компетенції. Завдання складені з урахуванням обсягу матеріалу, вимог до знань і вмінь студентів ІV курсу факультетів історії, політології та національної безпеки, культури і мистецтв, педагогічної освіти та соціальної роботи, філології та журналістики, юридичного факультету, передбачених програмами. Тести включають завдання, які розподілені на три рівні відповідно до ступеня їх складності. Змістове наповнення першого та другого рівнів складається з тестів, які відповідають таким граматичним темам: множина іменників, ступені порівняння прикметників, різні види запитань, часові форми активного і пасивного станів, пряма/непряма мова, узгодження часів, інфінітив, герундій, модальні дієслова. Тести третього рівня утворюють лексичні завдання, які відповідають навчальним програмам дисципліни «Іноземна мова (за професійним спрямуванням)» для факультетів історії, політології та національної безпеки, культури і мистецтв, педагогічної освіти та соціальної роботи, філології та журналістики, юридичного факультету. Тести складені згідно з вимогами програми Зовнішнього Незалежного Оцінювання для вступу до магістратури (Multiple Choice Questions, Use of English). До уваги студентів представлено тести закритої форми із запропонованими відповідями, з котрих потрібно вибрати одну правильну відповідь. У додатках підібрано тлумачення синонімів та близьких за значенням слів, фразових дієслів та фразеологічних виразів, опрацювання яких дає можливість студентам самостійно вибрати правильний варіант відповіді до завдань третього рівня складності. Навчально-методична розробка складається з передмови, комплексу тестових завдань, додатків та списку рекомендованої літератури