Markov state models parametrized using molecular simulation data are powerful tools for the investigation of conformational changes in biomolecules and in recent years have gained increasing popularity. However, a Markov state model is an approximation to the true dynamics of the complete system. We show how Markov state models are derived from the generalized Liouville equation identifying the...

We report the results from Mayer-sampling Monte Carlo calculations of the virial coefficients of the united-atom TraPPE-UA model of normal alkanes. For alkane chain lengths from n=2 to 20 (where n is the number of carbon atoms), results are given for the virial coefficients B(2), B(3), and B(4); results for B(5) are given for chains up to length n=12; and results for B(6) are given for chains o...

The properties of butane (C4H10) lubricants confined between two approaching solids are investigated by a model that accounts for the curvature and elastic properties of the solid surfaces. We consider the linear n-butane and the branched isobutane. For the linear molecule, well defined molecular layers develop in the lubricant film when the width is of the order of a few atomic diameters. The ...

This study was aimed at defining the role of active phases in supported LiCl and LiCl–DyCl3 catalysts in the catalytic oxidative dehydrogenation (ODH) of n-butane. LiCl supported on silica displayed the highest activity and selectivity in n-butane ODH compared with other alkali metal halides. Addition of DyCl3 increased the activity. TPO, XRD and Raman light scattering (RLS) data showed that Li...

1,4-bis(triphenyl phosphonium)butane peroxodisulfate(BTPPBPDS) were synthesized by treating 1,4-bis(triphenyl phosphonium)butane dibromide and potassium peroxydisulfate in aqueous solution.This was used mild and efficient reagent for oxidation of alkyl benzenes to their corresponding carbonyl compounds in very good to high yields.

Expansions of n -butane from small nozzles were observed to generate large clusters, provided that enough helium or neon carrier gas accompanied the butane to remove the heat of condensation rapidly and to produce low temperatures. Although expansions of neat n -butane led to substantial conformational cooling under some circumstances, clusters were never seen without carrier gas. Both thin-pla...

Skeletal reaction models for n-butane and iso-butane combustion are derived from the detailed gas phase chemistry model of USC Mech II through directed relation graph (DRG) and DRG aided sensitivity analysis (DRGASA) methods. The skeletal models generated from various combustion systems, e.g. auto-ignitions versus premixed flames, n-butane versus i-butane, are compared, and analyzed based on th...

Butenes and butadiene, which are useful intermediates for the synthesis of polymers and other compounds, are synthesized traditionally by oxidative dehydrogenation (ODH) of n-butane over complex metal oxides. Such catalysts require high O2/butane ratios to maintain the activity, which leads to unwanted product oxidation. We show that carbon nanotubes with modified surface functionality efficien...