相关论文: Solvent Effects on the Menshutkin Reaction
The formation of the four three-ring systems \ce{c-(CH2)_{3-k}(SiH2)_{k}}, ($k=0$: cyclopropane, $k=1$: silirane, $k=2$: disilirane, $k=3$: cyclotrisilane) by addition of methylene and silylene to the double bond in ethene, disilene, and…
Interaction of NH$_3$$^{+}$ (ND$_3$$^{+}$) and NH$^{+}$ with a hydrocarbon-covered tungsten surface kept at room temperature and heated to 150{\deg}C and 300{\deg}C showed a series of reactions between the projectile ion and hydrocarbons…
We present results of theoretical study and numerical calculation of the dynamics of molecular liquids based on combination of the memory equation formalism and the reference interaction site model - RISM. Memory equations for the site-site…
We used modified Arrhenius approximations to analyze the known temperature dependences (TDs) of water microstructure parameters and its dynamic characteristics. The analysis of activation energies showed a significant difference in the…
Based on the Isospin-dependent Boltzmann-Uehling-Uhlenbeck (IBUU) transport model, the isotope Sn+Sn reactions at 270 MeV/nucleon are investigated. It is shown that nucleon and meson observables in the Sn+Sn reactions at 270 MeV/nucleon…
Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…
Chemiluminescence is the emission of light as a result of a nonadiabatic chemical reaction. The present work is concerned with understanding the yield of chemiluminescence, in particular how it dramatically increases upon methylation of…
Two-dimensional capacitively coupled radio frequency discharge in methane is simulated by PIC-MCC method. The results were obtained in pressure range 50-300 mTorr and voltage range 40-180 V for discharge frequency 13.56 MHz. The electron…
At low concentrations of methanol in ethanol-methanol binary system, the molecular interactions are seen to be uniquely complex. It is observed that the ethanol aggregates are not strictly hydrogen-bonded complexes; dispersion forces also…
Slow liquid scintillator Cherenkov detectors have been proposed as part of several future neutrino experiments because they can provide both directionality and energy measurements. This feature is expected to enhance the sensitivities for…
Exploring the impact of alcohol additives on combustion and pyrolysis of ammonia/methane is of great importance in the pursuit of sustainable energy technologies. This work employs Reactive Force Field (ReaxFF) molecular dynamics (MD)…
The coexistence curves of the liquid-liquid equilibria (LLE) for systems of 2-phenoxyethanol (2PhEE) with heptane, octane, cyclohexane, methylcyclohexane or ethylcyclohexane have been determined by the method of the critical opalescence…
The continuous nematic to smectic-A (N-SmA) phase transition has been studied by high-resolution ac-calorimetry in binary mixtures of the liquid crystal octylcyanobiphenyl(8CB) and a non-mesogenic, low-molecular weight, solvent…
The systems C$_6$H$_5$Cl, or C$_6$H$_5$Br, or 1-chloronaphthalene, or 1,2,4-trichlorobenzene, or 1-methylnaphthalene, or 1,2,4-trimethylbenzene + alkane have been investigated by means of the their excess molar properties, including, when…
We show that the approach to asymptotic fluctuation-induced critical behavior in polymer solutions is governed by a competition between a correlation length diverging at the critical point and an additional mesoscopic length-scale, the…
Exclusive measurements of the production of eta mesons in the p+p->p+p+eta reaction have been carried out at excess energies of 16 and 37 MeV above threshold. The deviations from phase space are dominated by the proton-proton final state…
In the present contribution, the effect of pairing on nuclear transfer and fusion reactions close to the Coulomb barrier is discussed. A Time-Dependent Hartree-Fock + BCS (TDHF+BCS) microscopic theory has been developed to incorporate…
Design and operation of advanced reactors such as fuel reformers require reliable micro-kinetic models that capture the dynamics of the reaction. The negative temperature coefficient phenomenon causes a reduction in mixture temperature for…
The phase diagram of $\alpha$-cyclodextrin/water/4-methylpyridine solutions, a system undergoing inverse melting, has been studied by differential scanning calorimetry, rheological methods, and X-rays diffraction. Two different fluid phases…
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer…