A Stochastic Subgradient Method for Distributionally Robust Non-convex and Non-smooth Learning

Journal of Optimization Theory and Applications - We consider a distributionally robust formulation of stochastic optimization problems arising in statistical learning, where robustness is with...     

Air‐stable and recoverable catalyst for copper‐catalyzed controlled/living radical polymerization of styrene; In situ generation of Cu(I) species via electron transfer reaction

Copper‐catalyzed controlled/living radical polymerization (LRP) of styrene (St) was conducted using the silica gel‐supported CuCl₂/N,N,N′,N′,N″‐pentamethyldiethylenetriamine (SG‐CuCl₂/PMDETA) complex as catalyst at 110 °C in the presence of a definite amount of air. This novel approach is based on in situ generation and regeneration of Cu(I) via electron transfer reaction between phenols and Cu(II). Sodium phenoxide or p‐methoxyphenol was used as a reducing agent of Cu(II) complexes in LRP. The number–average molecular weight, M_n,GPC, increases linearly with monomer conversion and agrees well with the theoretical values up to 85% conversion The molecular weight distribution, M_w/M_n, decreases as the conversion increases and reaches values below 1.2. The catalyst was recovered in aerobic condition and reused in copper‐catalyzed LRP of St. For the second run, the number–average molecular weights increased with monomer conversion and the polydispersities decreased as the polymerization proceeded and reached to the value <1.3 at 81% conversion. The recycled catalyst retained 90% of its original activity in the subsequent polymerization. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 77–87, 2006     

An experimental and theoretical study of vibrational spectra of picolinamide, nicotinamide, and isonicotinamide

The molecular structures and vibrational spectra of the three isomers of pyridinecarboxamide (picolinamide, nicotinamide, isonicotinamide) were calculated with the Density Functional Theory (DFT) method using the B3LYP function and the 6-31++G(d,p), Z2PolX, Z3PolX basis sets. The calculations were performed by using the Gaussian98W packet program set. The total energy distributions (TED) of the vibrational modes of these molecules were calculated by using the Scale 2.0 program and the vibrational modes of the molecules were determined. The Scaled Quantum Mechanical (SQM) method was used in the scaling procedure. In the experimental part of the study, the solid phase FT-IR and Micro Raman spectra of the three isomers of pyridinecarboxamide have been recorded in the range of 4000-650 and 1200-100 cm⁻¹, respectively. The calculated wavenumbers were compared to the corresponding experimental values. As a result, the observed bands of the three isomers of pyridinecarboxamide were assigned with good accuracy.     

Diazoaldehyde Chemistry. Part 1. Transdiazotization of Acylacetaldehydes in Neutral-to-Acidic Medium. A Direct Approach to the Synthesis of α-Diazo-β-oxoaldehydes

First ever non-deformylating transdiazotization of acylacetaldehydes was achieved: the reactions of 2-azido-l-ethylpyridinium tetrafluoroborate ( 4 ) with acylacetaldehydes 3 proceeded partially without deformylation to yield 16 new α-diazo-β-oxoaldehydes 1 along with diazomethyl ketones 2 , especially in the presence of NaOAc (Scheme 1, Tables 1 and 2). The product distribution was substituent-dependent and could be correlated quantitatively. This new diazotization reaction appears as an alternative, direct, and more general method for the synthesis of these diazooxoaldehydes. α-Oxocycloalkanecarbaldehydes 5 gave only traces (if any) of α-diazocycloalkanones 7 , and rearrangement products 6 were isolated (Scheme 2). Mechanisms of the reactions are discussed (Schemes 4 and 5).     

Microencapsulated oleic–capric acid/hexadecane mixture as phase change material for thermal energy storage

Journal of Thermal Analysis and Calorimetry - Thermal energy storage systems provide efficiency in order to have better utilization of energy sources while protecting the environment. Thermal...     

Corrosion prevention of mild steel in acidic medium by 2-Pyrrolidin-1-yl-1,3-thiazole-5-carboxylic acid: Theoretical and experimental approach

The inhibition efficiency of 2-Pyrrolidin-1-yl-1,3-thiazole-5-carboxylic acid (PTCA) against mild steel (MS) corrosion was investigated in acidic solution by using quantum chemical calculations based on Density Functional Theory (DFT) method and electrochemical measurements. The electrochemical impedance spectroscopy (EIS), potentiodynamic, potential zero charge (pzc) analysis and electrochemical noise (EN) measurements at various concentrations (from 0.1 to 10 mM) and immersion times were utilized in experimental part. The surface analysis was achieved scanning electron microscope (SEM) and contact angle measurements in the absence and presence of 10 mM PTCA. According to DFT results, PTCA exhibited 3.737 eV band gap and 8.130 Debye dipole moment which were a signal of potentially convenient corrosion inhibitor properties. PTCA has a remarkable corrosion inhibition capability to mild steel, which inhibited both anodic and cathodic corrosion rates, relying on it's physically adsorption on the metal solution interface and protection ability was increased with increasing PTCA concentration. The obtained adsorption equilibrium constant was 11.11 × 10³ M^-1 and calculated standard free energy of adsorption was ?33.03 kJ mol^?1. The determined activation energy values were 55.58 kJ mol^?1 and 96.86 kJ mol^?1 in 0.5 M HCl in the absence and presence of 10 mM PTCA, respectively. PTCA demonstrated a strong inhibition efficiency of 98.3%, after 168 h immersion, according to the EIS results. As a consequently, we recommend that PTCA is a convenient inhibitor in 0.1 M HCl for mild steel protection against corrosion.     

Synthesis,spectroscopic (FT-IR and NMR), DFT and molecular docking studies of ethyl 1-(3-nitrophenyl)-5-phenyl-3-((4-(trifluoromethyl)phenyl)carbamoyl)-1H-pyrazole-4-carboxylate

Research on Chemical Intermediates - Trifluoromethyl group containing pyrazole-3-carboxamide derivative is synthesized and the structure of the molecule (E3N5PC) has been verified by using FT-IR,...     

Estimation of coefficient of variation in a weighted inverse Gaussian model

The coefficient of variation is an important parameter in many physical, biological and medical sciences. In this paper we study the estimation of the square of the coefficient of variation in a weighted inverse Gaussian model which is a mixture of the inverse Gaussian and the length biased inverse Gaussian distribution. This represents a rich family of distributions for different values of the mixing parameter and can be used for modelling various life testing situations. The maximum likelihood as well as the Bayes estimates of the parameters are obtained. These estimates are used to derive the estimates of the square of the coefficient of variation of the model under study. Several important data sets are analysed to illustrate the results. © 1996 John Wiley & Sons, Ltd.