[1] Glyoxal reacts withmethylamine in drying cloud droplet/ aerosol surrogates to form high molecular mass oligomers along with smaller amounts of 1,3-dimethylimidazole and light-absorbing compounds. The patterns observed by highresolution time-of-flight aerosol mass spectrometry indicate that oligomers form from repeated imine units. The reactions are 1st order in each reactant: rate-limiting ...

We investigate the effects that a phase transformation, from isotropic to orientationally (nematic) and positionally (smectic) ordered mesophases, has on the energy transfer process between solute molecules. We combine Metropolis Monte Carlo simulations and a master equation approach to study radiationless energy transfer processes in three-dimensional ordered systems of identical uniaxial part...

Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, su...

The general theoretical and experimental principles of optical pump-THz probe spectroscopy of chemical reactions in liquids is presented. Background on specific difficulties encountered in the experimental observation is reviewed. Chiefly, signal-to-noise ratios currently limit the quality of information that can be extracted from optical pump-THz probe data on chemical reactions. This issue is...

Neutron star matter including all the baryon octets and condensed antikaons is investigated by the extended Zimanyi-Moszkowski model. It is only the relativistic mean-…eld model to take into account both the (hidden) strange mesons and the e¤ectively density-dependent meson-baryon coupling constants. Even if we assume the deep K optical potential U K = 160MeV and strong NN and NN coupling const...

Computational modeling at the atomistic and mesoscopic levels has undergone dramatic development in the past 10 years to meet the challenge of adequately accounting for the many-body nature of intermolecular interactions. At the heart of this challenge is the ability to identify the strengths and specific limitations of pairwise-additive interactions, to improve classical models to explicitly a...

Advances in computational power have greatly facilitated the successful implementation of large-scale computer simulations of biological assemblies and complex condensed phases. Researchers have developed numerous simulation techniques, but many of these share, at their core, the so-called molecular dynamics (MD) paradigm to simulate such systems. (See the “Molecular Dynamics in a Nutshell” sid...

An embedded cluster model is used to estimate the molecular dipole moment of crystalline dimethylnitramine (DMNA). The electrostatic potential due to the crystal is included in the calculation via the SCREEP (surface charge representation of the electrostatic embedding potential) approach. The resulting dipole moment for DMNA in the crystalline environment is 6.69 D. This number is more than 40...

Sweetened condensed milk is a popular food in various climatic zones, including those regions where average winter temperature falls below –30°C. Such low temperatures can trigger crystallization because they disrupt the native structure of biopolymers. These processes spoil quality sweetened milk. However, no scientific publications feature cryoscopic sweet or systematize data on its low-tempe...