Predicting the solvation of organic compounds in aqueous environments: from alkanes and alcohols to pharmaceuticals

The development of accurate models to predict the solvation, solubility, and partitioning of nonpolar and amphiphilic compounds in aqueous environments remains an important challenge. We develop state-of-the-art group-interaction models that deliver an accurate description of the thermodynamic properties of alkanes and alcohols in aqueous solution. The group-contribution formulation of the statistical associating fluid theory based on potentials with a variable Mie form (SAFT-γ Mie) is shown to provide accurate predictions of the phase equilibria, including liquid–liquid equilibria, solubility, free energies of solvation, and other infinite-dilution properties. The transferability of the model is further exemplified with predictions of octanol–water partitioning and solubility for a range of organic and pharmaceutically relevant compounds. Our SAFT-γ Mie platform is reliable for the prediction of challenging properties such as mutual solubilities of water and organic compounds which can span over 10 orders of magnitude, while remaining generic in its applicability to a wide range of compounds and thermodynamic conditions. Our work sheds light on contradictory findings related to alkane–water solubility data and the suitability of models that do not account explicitly for polarity

The intellectual information system for management of geological and technical arrangements during oil field exploitation

The intellectual information system for management of geological and technical arrangements during oil fields exploitation is developed. Service-oriented architecture of its software is a distinctive feature of the system. The results of the cluster analysis of real field data received by means of this system are shown

Demographics of patients with abdominal aortic aneurysm in different countries: Germany, Tajikistan and Russia

АОРТЫ БРЮШНОЙ АНЕВРИЗМА /ЭПИДАНЕВРИЗМЫ РАЗРЫВДЕМОГРАФИЧЕСКАЯ СТАТИСТИКАКОМОРБИДНОСТЬСОПУТСТВУЮЩИЕ БОЛЕЗНИФАКТОРЫ РИСКАСМЕРТЕЛЬНЫЙ ИСХОДЛЕТАЛЬНЫЙ ИСХОДЭНДОВАСКУЛЯРНОЕ ЛЕЧЕНИЕГЕРМАНИЯТАДЖИКИСТАНРОССИЙСКАЯ ФЕДЕРАЦИЯРЕТРОСПЕКТИВНЫЕ ИССЛЕДОВАНИЯЦель. Сравнить демографические характеристики, сопутствующие заболевания и факторы риска у пациентов с аневризмой брюшной аорты (АБА), получавших лечение в трех странах: Германия, Таджикистан и Россия. Материал и методы. Было проведено ретроспективное сравнительное исследование с участием пациентов с инфраренальной аневризмой брюшной аорты, которые лечились либо с помощью эндоваскулярного протезирования, либо с помощью открытого протезирования аневризмы брюшной аорты в период с 2011 по 2015 год в Кельне, Душанбе и Рязани. В исследование были включены 711 пациентов: 499 из Кельна, 46 из Душанбе и 166 из Рязани. Ретроспективно были собраны демографические данные, включавшие возраст, пол, индекс массы тела, сопутствующие заболевания (диабет, ишемическая болезнь сердца, гипертония, цереброваскулярные заболевания, ХОБЛ, курение), фактическое лечение, а также диаметр брюшной аорты. Результаты. Статистически значимой разницы в распространенности аневризмы брюшного отдела аорты в зависимости от пола между исследовательскими центрами не было. Точно так же индекс массы тела существенно не отличался между 3 центрами. Однако пациенты из Кельна были старше, чем из Душанбе и Рязани. Количество пациентов с разрывом аневризмы брюшной аорты было значительно меньше в Кельне по сравнению с двумя другими учреждениями (p<0,05). Диаметр AБA у пациентов в Рязани и Душанбе был больше, чем в Кельне. Что касается лекарств, которые получали пациенты, то в Кельне значительно чаще применялись препараты, снижающие агрегацию тромбоцитов, статины и бета-блокаторы. Пациенты из Таджикистана страдали ХОБЛ чаще, чем пациенты из других центров. Заключение. Распространенность сопутствующих заболеваний, факторы риска, а также лекарственная терапия у пациентов с аневризмой инфраренальной брюшной аорты различаются в разных географических регионах.Objective. To compare the demographics, comorbidities and risk factors in patients with abdominal aortic aneurysm (AAA) treated in three different communities; Germany, Tajikistan and Russian Federation. Methods. A retrospective comparative study including patients with an infrarenal AAA who were treated with either endovascular aneurysm repair (EVAR) or open repair (2011-2015) in Cologne, Dushanbe and Ryazan was done. A total number of 711 patients, 499 from Cologne, 46 from Dushanbe and 166 from Ryazan were included in the study. Demographic data including age, gender, body mass index (BMI), comorbidities (diabetes, coronary artery disease (CAD)), hypertension, cerebrovascular disease, chronic obstructive pulmonary disease (COPD, smoking), actual treatment as well as the diameter of the abdominal aorta were collected, retrospectively. Results. There was no statistically significant difference in AAA prevalence with respect to gender between the study centers. Similarly, the BMI did not differ significantly between these 3 centers. Though, the patients from Cologne were older than those from Dushanbe and Ryazan. Moreover, the number of patients treated due to ruptured aneurysm was significantly lower in Cologne in comparison to the other two centers (P<0,05). The AAA-diameter of patients in Ryazan and Dushanbe was greater than that found in Cologne. Regarding the actual medication that patients were presented with, antiplatelet-aggregation medication, statin and beta blockers were used significantly more often in Cologne. Patients from Tajikistan had COPD more often than patients from the other centers. Conclusion. The prevalence of comorbidities, risk factors as well as medication in patients with infrarenal abdominal aortic aneurysm is different in the various geographical regions

A new approach to use of oral mucosa in reconstructive urethral surgery: micrografts

Introduction. Treatment of patients with complex urethral strictures is an actual problem of reconstructive urology. After multi-staged urethral surgery with multiple revisions the new reconstruction is limited by paucity of plastic material (for grafts and flaps). In-thing, new materials for urethral reconstruction (various auto, allo and xenografts) are still being developed in reconstructive urethral surgery.Purpose of the study. To study the possibility of using oral mucosa micrografts to form the urethral plate in the multi-stage surgery for patients with extended urethral strictures.Materials and methods. In the experimental study, male Wistar rats (22 individuals) weighing 300 – 400 g underwent a full-thickness skin wound after intramuscular sedation. We used the wound chamber (12 mm diameter) to exclude the wound contraction. The oral mucosa graft was harvested (6 mm in diameter). After pre-fabrication, the graft was minced to fragments &lt; 1 mm2. Micrografts with fibrin-thrombin glue were applied to the wound. By day 45, the epithelial plate was excised for histological examination. In the clinical study, 4 patients with recurrent penile urethral strictures were treated with staged urethroplasty with urethral plate formation using oral mucosa micrografts. The average length of the stricture was 7.5 ± 1.2 cm (with extremely narrow and obliteration sites). The urethral plate was formed as the first stage. The preparation of the graft bed and oral mucosa grafts harvesting was carried out according to the standard procedure. Micrografts preparation and implantation was carried out as in experimental part of this study. After 6 months, neourethra tubularization was performed. The patients were evaluated every 3 months after the final stage of urethroplasty (uroflowmetry, ultrasound, X-ray, PROM-USS). The median follow-up was 9 months (3 – 18 months).Results. On day 15, in the experimental study, in 16 of 22 (72.7%) rats, the wound chambers had focal growth of the oral mucosa epithelium. On day 45, the wounds healed completely healed with oral mucosa. The final area of the plate was 78 ± 12 mm2. In the clinical study, 6 months after the first stage, all patients (n = 4) had a urethral plate covered with an oral mucosa epithelium without scar formation and sufficient for neurethra tubularization. All patients underwent urethral tubularization. After catheter removal, all men urinated. After 9 months (median follow-up, n = 3), the Qmax was 22.7 ± 4.2 ml/s, the post-void residual urine was 34.8 ± 2.2 ml, the total PROM-USS score was 7.4 ± 1.2, urethral lumen is preserved. All patients showed high satisfaction with the treatment.Conclusion. The oral mucosa micrografts showed good take in heterotopic transplantation (72.7%) with the formation of an epithelial layer on the wound surface. The final mucosal plate area 3 times exceeded the initial micrografts area. This initial clinical experience of using oral mucosa micrografts shows the new possibility of this technology in reconstructive urethral surgery, especially in patients with complex urethral strictures

High rate, fast timing Glass RPC for the high {\eta} CMS muon detectors

The HL-LHC phase is designed to increase by an order of magnitude the amount of data to be collected by the LHC experiments. To achieve this goal in a reasonable time scale the instantaneous luminosity would also increase by an order of magnitude up to $6.10^{34} cm^{-2} s^{-1}$ . The region of the forward muon spectrometer ($|{\eta}| > 1.6$) is not equipped with RPC stations. The increase of the expected particles rate up to $2 kHz/cm^{2}$ (including a safety factor 3) motivates the installation of RPC chambers to guarantee redundancy with the CSC chambers already present. The actual RPC technology of CMS cannot sustain the expected background level. The new technology that will be chosen should have a high rate capability and provides a good spatial and timing resolution. A new generation of Glass-RPC (GRPC) using low-resistivity (LR) glass is proposed to equip at least the two most far away of the four high ${\eta}$ muon stations of CMS. First the design of small size prototypes and studies of their performance in high-rate particles flux is presented. Then the proposed designs for large size chambers and their fast-timing electronic readout are examined and preliminary results are provided.Comment: 14 pages, 11 figures, Conference proceeding for the 2016 Resistive Plate Chambers and Related Detector

Web-based monitoring tools for Resistive Plate Chambers in the CMS experiment at CERN

The Resistive Plate Chambers (RPC) are used in the CMS experiment at the trigger level and also in the standard offline muon reconstruction. In order to guarantee the quality of the data collected and to monitor online the detector performance, a set of tools has been developed in CMS which is heavily used in the RPC system. The Web-based monitoring (WBM) is a set of java servlets that allows users to check the performance of the hardware during data taking, providing distributions and history plots of all the parameters. The functionalities of the RPC WBM monitoring tools are presented along with studies of the detector performance as a function of growing luminosity and environmental conditions that are tracked over time

Radiation background with the CMS RPCs at the LHC

The Resistive Plate Chambers (RPCs) are employed in the CMS Experiment at the LHC as dedicated trigger system both in the barrel and in the endcap. This article presents results of the radiation background measurements performed with the 2011 and 2012 proton-proton collision data collected by CMS. Emphasis is given to the measurements of the background distribution inside the RPCs. The expected background rates during the future running of the LHC are estimated both from extrapolated measurements and from simulation