The widescale importance and rich phenomenology of water continue to motivate the development computational models. ReaxFF force fields incorporate many characteristics desirable for modeling aqueous systems: molecular flexibility, polarization, chemical reactivity (bond formation breaking). However, their ability model general properties has not been evaluated in detail. We present comprehensi...

Abstract In the last decades, industry of HVAC&R has faced continuous changes trying to identify environmentally friendly refrigerants for numerous applications sector. However, amount low GWP fluids still available as potential is limited some natural and, among synthetic chemicals, hydrofluoroolefins (HFO). The knowledge thermophysical properties these compounds and evaluation their energ...

A brief overview on boiler tubes ash deposit characterization and thermophysical properties of deposits are given. The structure of an ash deposit on the heat exchange surface of a boiler is usually non-uniform. The thickness of the deposit increases with time and during this process chemical reactions and sintering of ash particles may lead to structural changes. Therefore the thermal conducti...

We present pair potentials for fluorinated methanes and their dimers with CO(2) based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO(2) without adjustment. Ab initio calculations on trimers are used to model the effects of nonadditive dispersion and induction. Simulations ...

The study of soil thermophysics is a complex process. It connected with the weather conditions, time year, cloud cover atmosphere. In addition, studies were carried out in system bands and state surface layer was influenced by such processes as number LP, rock composition. On interstitial cell – presence or absence vegetation, phases its development. Therefore, qualitative interpretations tempe...

The electronic SURDAT database published in 2007 (available freely from the website www.imim.pl/english) is being integrated with the NIST database (available freely from www.boulder.nist.gov/div853/lead_free/solders.html) to provide a single source for data on lead-free (Pb-free) soldering alloys. The NIST database was developed to support circuit board designers, and so it is focused primaril...