Nickel Dynamics Switches the Selectivity of CO Hydrogenation.

The Reverse Water Gas-Shift reaction (CO+H CO+HO) allows to balance syn-gas under industrial conditions. Nickel has been suggested as a potential catalyst but the temperature required is too high, more than 800 °C, limiting practical implementation but when lowering the temperature methanation occurs. Simulations via Density Functional Theory on well-defined surfaces have systematically failed to reproduce these experimental results.

Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces.

Propane dehydrogenation (PDH) is an on-purpose catalytic technology to produce propylene from propane that operates at high temperatures, 773-973 K. Several key industry players have been active in developing new catalysts and processes with improved carbon footprint and economics, where Pt-based catalysts have played a central role. The optimization of these catalytic systems through computational and atomistic simulations requires large-scale models that account for their reactivity and dynamic properties.

Automated MUltiscale simulation environment.

Multiscale techniques integrating detailed atomistic information on materials and reactions to predict the performance of heterogeneous catalytic full-scale reactors have been suggested but lack seamless implementation. The largest challenges in the multiscale modeling of reactors can be grouped into two main categories: catalytic complexity and the difference between time and length scales of chemical and transport phenomena. Here we introduce the Automated MUltiscale Simulation Environment AMUSE, a workflow that starts from Density Functional Theory (DFT) data, automates the analysis of the reaction networks through graph theory, prepares it for microkinetic modeling, and subsequently integrates the results into a standard open-source Computational Fluid Dynamics (CFD) code.

Metal-Support Interactions in Heterogeneous Catalysis: DFT Calculations on the Interaction of Copper Nanoparticles with Magnesium Oxide.

Oxide supports play an important role in enhancing the catalytic properties of transition metal nanoparticles in heterogeneous catalysis. How extensively interactions between the oxide support and the nanoparticles impact the electronic structure as well as the surface properties of the nanoparticles is hence of high interest. In this study, the influence of a magnesium oxide support on the properties of copper nanoparticles with different size, shape, and adsorption sites is investigated using density functional theory (DFT) calculations.

Coexistence of a ruptured ectopic pregnancy and cervical cancer: how to avoid a diagnostic error when the same symptoms present two different diagnoses.

An ectopic pregnancy occurs in approximately 0.5-2% of all pregnancies. The number of cases of cervical cancer in women under 30 years of age in Poland is less than 100 cases per year.

Comparison of positron emission tomography with computed tomography examination with histopathological assessment of pelvic lymph nodes in patients with cervical cancer treated surgically.

Introduction: According to the literature, fluor-18-fluorodeoxyglucose positron emission tomography with computed tomography (F-FDG-PET-CT) is the most effective technique for the examination and detection of metastases in the lymph nodes in patients with cervical cancer. This study aimed to compare the diagnostic value of the preoperative evaluation using F-FDG-PET-CT with a histopathological examination of the lymph nodes removed during radical hysterectomy and pelvic lymph node dissection in patients with cervical cancer.

Material And Methods: Retrospective analysis covered the medical records of 42 patients with cervical cancer (stage IA-IB according to International Federation of Gynaecology and Obstetrics 2009) treated with radical Piver type III hysterectomy and pelvic lymph node dissection.

Patient-Specific Variables Determine the Extent of Cellular Senescence Biomarkers in Ovarian Tumors In Vivo.

The mechanisms and clinical significance of the cellular senescence of tumor cells are a matter of ongoing debate. Recently, the triggers and molecular events underlying spontaneous, replicative senescence of primary epithelial ovarian cancer cells were characterized. In this study, we reanalyzed tumors obtained from ovarian cancer patients with respect to the expression of the senescence biomarkers SA-β-Gal and γ-H2A.

Radical hysterectomy and its importance in the concept of cervical cancer treatment.

The role and place of a radical hysterectomy in the concept of cervical cancer treatment, despite over one hundred years of its traditional use, still excites controversy. To fully understand the value of the surgical treatment, it is worth analysing and understanding the evolutionary path of the radical hysterectomy and the changes that have occurred in this method over the years. This knowledge will allow for a better understanding as to why the choice of therapy between surgery and radiochemotherapy in the early and locally advanced stages of cervical cancer still raise doubts.

Supported Cobalt Catalysts for Acceptorless Alcohol Dehydrogenation.

The acceptor-less dehydrogenation of 2-octanol was tested over cobalt supported on Al O , C, ZnO, ZrO and various TiO substrates. The catalysts were characterized by ICP, XRD and TGA-H . For Co/TiO P25, the effects of passivation, aging (storage at room temperature), and in situ activation under H were investigated.

Expression of small heat shock proteins in exosomes from patients with gynecologic cancers.

Small Heat shock proteins (sHsp) are a group of chaperone proteins. Under conditions of stress, the expression of sHsp is increased. Therefore, they are implicated in the pathogenesis of various autoimmune-mediated disorders and cancer.