Sharif Digital Repository

The pKa value for protonated forms of different benzo-substituted quinuclidines in aqueous solution has been calculated using DFT methods (MP2//B3LYP, B3LYP and M06-2X) and 6-311++G(d,p) basis set and are compared with corresponding experimental values. The results were obtained from different theoretical methods so close to the corresponding experimental values but the best agreement were achieved with B3LYP/6-311+G(d,p) level of theory. The average error was found to be less than 1.6pKa unit. Relative pKa values were computed for each protonated benzo-substituted quinuclidine using quinuclidine as a reference. Solvation was included in the calculations in all used different methods using... 

Abstract: The production of Z bosons is studied in the dimuon and dielectron decay channels in PbPb and pp collisions at (Formula presented.) TeV, using data collected by the CMS experiment at the LHC. The PbPb data sample corresponds to an integrated luminosity of about 166 μb−1, while the pp data sample collected in 2013 at the same nucleon-nucleon centre-of-mass energy has an integrated luminosity of 5.4 pb−1. The Z boson yield is measured as a function of rapidity, transverse momentum, and collision centrality. The ratio of PbPb to pp yields, scaled by the number of inelastic nucleon-nucleon collisions, is found to be 1.06 ± 0.05 (stat) ± 0.08 (syst) in the dimuon channel and 1.02 ± 0.08... 

The muon trigger system of the CMS experiment uses a combination of hardware and software to identify events containing a muon. During Run 2 (covering 2015-2018) the LHC achieved instantaneous luminosities as high as 2 × 10 cm s while delivering proton-proton collisions at √s = 13 TeV. The challenge for the trigger system of the CMS experiment is to reduce the registered event rate from about 40 MHz to about 1 kHz. Significant improvements important for the success of the CMS physics program have been made to the muon trigger system via improved muon reconstruction and identification algorithms since the end of Run 1 and throughout the Run 2 data-taking period. The new algorithms maintain... 

The radical cations of DNA constituents generated by the ionizing radiation initiate an alteration of the bases, which is one of the main types of cytotoxic DNA lesions. These cation radical spices are known for their role in producing nucleic acid strand break. In this study, the gas-phase intrinsic chemical properties of the gaseous radical cations of cytosine and its base pair with guanine were examined by employing density functional theory (B3LYP) with the 6-311++G(d,p) basis set. Structures, geometries, adiabatic ionization energies, adiabatic electron affinities, charge distributions, molecular orbital analysis and proton-transfer process of these molecules were investigated. The... 

Density functional theory (DFT) calculations were performed at the B3LYP/6-311++G(d, p) level to determine coordination geometries, absolute metal ion affinities, and free energies for all possible complexation stable products formed by monovalent metal cations including Li+, Na+, K+ with the nucleoside 2'-Deoxyguanosine. All computations indicate that the metal ion affinity (MIA) decreases on going from Li+ to Na+ and K+ for 2'-Deoxyguanosine. For example, the affinities for the metal ions described above are 75.2, 57.3, 43.4 kcal/mol, respectively. Furthermore, the influence of metal cationization and O 6 protonation on the strength of the N-glycosidic bond, torsion angles and angle of... 

Proton affinity (PAs) and molecular basicities (GBs) of the CaO cluster and CaO modified with protic and aprotic ionic liquids in the gas phase have been calculated at the DFT/B3LYP level with a 6-311++G (d, p) basis set. The investigations of PAs and GBs in the solution phase have been studied by means of SCRF solvent effect computations using PCM solvation model for water solvent. The influence of the ILs cations and anions on the PA and GB in the gas phase and solution at the same level of theory has been investigated. We also studied the effect of [bmTr][NO3] ionic liquid on the basicity of CaO. The calculations display that this energetic ionic liquid has a high ability to improve the... 

Thermodynamic quantities such as proton affinity (PA) and molecular basicity (GB) for (CaO)n nanoclusters with n = 2–16 have been calculated using three computational models of the density functional theory (DFT) (Becke, 3-parameter, Lee-Yang-Parr (B3LYP), Minnesota 2006, Perdew-Wang 1991 (PW91), Coulomb attenuated method-B3LYP, and ωB97XD functionals); Møller-Plesset perturbation theory; and Hartree-Fock with the cc-PVNZ (n = D and T) basis set in the gas phase. Absolute deviation error (AAD%) indicates that obtained PA and GB values using DFT model and the B3LYP method with mean percentage errors of 0.77 and 0.90%, respectively, have the higher accuracy than the other methods and models.... 

Based on the determination of protons fluence at the phantom's surface, a 3D dose distribution is calculated inside a water phantom using a fast method. The dose contribution of secondary particles, originating from inelastic nuclear interactions, is also taken into account. This is achieved by assuming that 60% of the energy transferred to secondary particles is locally absorbed. Secondary radiation delivers approximately 16.8% of the total dose in the plateau region of the Bragg curve for monoenergetic protons of energy 190 MeV. The physical dose beyond the Bragg peak is obtained for a proton beam of 190 MeV using a Geant4 simulation. It is found that the dose beyond the Bragg peak is <... 

Continuing an ongoing study, molecular dynamics (MD) simulations were performed to investigate the effects of methanol concentration on Nafion morphology, such as the size of solvent cluster, solvent location, and polymer structure via the sandwich model. Our survey shows that high methanol concentrations resulted in increment of solvent cluster size in Nafion membrane. The sulfonic acid clusters also befall much in order as subsequent layers of such ionic clusters are formed. The number of neighbouring hydronium ions around a sulfur atom is independent of methanol concentration, but the first shell of hydronium and water around sulfonic acid clusters is broader. Although methanol would... 

The effect of pulse shaping on the intense laser-driven proton beam produced through radiation pressure acceleration as a highly efficient mechanism is investigated. In this regard, the interaction of pulses with modified frequencies, including positive and negative chirped pulses with plasma, is simulated using particle-in-cell code. The simulation results indicate that the proton acceleration could be significantly enhanced for both negative and positive chirped pulses. As a consequence of the acceleration time extension as well as the electron heating suppression, a sharper and narrower proton beam could be achieved for negative chirped pulses. The same trend is observed for all negative... 

Proton beam therapy (PBT) is a modern external beam radiation therapy characterized by superior dose distribution. Small field PBT refers to the treatment of tumor sizes less than 7 cm in diameter. In this study, a fast and accurate GATE model was developed and then validated for a small field scattering PBT delivery. To this aim, a fixed single scattering nozzle was modeled in the GATE platform. To accelerate the GATE simulations, a variance reduction technique (VRT) was also incorporated by ignoring the tracking of the secondary particles having a range below a predefined cutoff. In addition, the influence of collimator material on the model performance was evaluated. Beam uniformity,... 

Proton therapy (PT) is an emerging external beam radiation therapy characterized by superior dose distribution compared to conventional modalities. In the present study, an optimal GATE model was developed and then validated for a double scattering proton nozzle based on the previously constructed model. To this aim, a double scattering treatment nozzle was modeled in the GATE platform. To accelerate the GATE simulations, a virtual range modulation wheel (vRMW) and a variance reduction technique (VRT) were implemented. Proton beam flatness, symmetry, and delivery efficiency, secondary neutron dose, and dosimetric performance were characterized through a set of GATE simulations. The findings... 

The Ξb-π+π- invariant mass spectrum is investigated with an event sample of proton-proton collisions at s=13 TeV, collected by the CMS experiment at the LHC in 2016-2018 and corresponding to an integrated luminosity of 140 fb-1. The ground state Ξb- is reconstructed via its decays to J/ψΞ- and J/ψΛK-. A narrow resonance, labeled Ξb(6100)-, is observed at a Ξb-π+π- invariant mass of 6100.3±0.2(stat)±0.1(syst)±0.6(Ξb-) MeV, where the last uncertainty reflects the precision of the Ξb- baryon mass. The upper limit on the Ξb(6100)- natural width is determined to be 1.9 MeV at 95% confidence level. The low Ξb(6100)- signal yield observed in data does not allow a measurement of the quantum numbers... 

A search for resonances decaying into a W boson and a radion, where the radion decays into two W bosons, is presented. The data analyzed correspond to an integrated luminosity of 138 fb-1 recorded in proton-proton collisions with the CMS detector at s=13 TeV. One isolated charged lepton is required, together with missing transverse momentum and one or two massive large-radius jets, containing the decay products of either two or one W bosons, respectively. No excess over the background estimation is observed. The results are combined with those from a complementary channel with an all-hadronic final state, described in an accompanying paper. Limits are set on parameters of an extended warped... 

Purpose: Proton Beam Therapy (PBT) is an emerging radiotherapy technique using beams of proton to treat cancer. As the first report addressing the topic, the principal aim is to highlight the present status of PBT research and development in Iran as a developing country. Materials and Methods: To do so, the demand for PBT in Iran and Iran National Ion Therapy Center (IRNitc) was investigated and introduced. Then, Scopus and PubMed were searched for studies that dealt with PBT research in Iran and subsequently 6 major subfields of interest were identified. Furthermore, international collaborations were extracted from the bibliographic data. To combine both research and development sides, a... 

An efficient method for the preparation of 2,3,5-trisubstituted thiophenes in a one-pot synthesis from thiomorpholides via the thio-Claisen rearrangement was developed. © 2003 Elsevier Ltd. All rights reserved  

As one of the cleanest energies, hydrogen has attracted much attention over the past decade. Hydrogen can be produced using water electrolysis in a Proton Exchange Membrane Electrolysis Cell (PEMEC). In the present study, the performance of the PEMEC, powered by the Photovoltaic-Thermal (PVT) system, is scrutinized. It is considered that the PVT system provides the required electrical power of the PEMEC and preheats the feedwater. A comprehensive numerical model of the coupled PVT-PEMEC system is developed. The model is used to investigate the effect of various operating parameters, including solar radiation intensity, inlet feedwater temperature, and feedwater mass flow rate, on the... 

The selection of a suitable duty factor (DF) remains a major challenge in respiratory-gated treatments. Therefore, this study aims at presenting a new methodology for fast optimizing the gating window width (duty factor (DF)) in respiratory-gated proton partial breast irradiation (PBI). To do so, GATE Monte Carlo simulations were performed for various target sizes and locations in supine and prone positions. Three different duty factors of 20, 25, and 33% were considered. Sparing factors (SF) for four organs-at-risk (OARs) were then assessed. The weighted-sum method was employed to search for an optimal DF. The results indicate that an SF higher than unity was obtained for all plans. The SF...