Results 1 to 10 of about 41,336 (320)

Structure and mobility of cyclohexane as a solvent for Trans-Polyisoprene [PDF]

PCCP 4(11) 2269-2272 (2002), 2002
Solutions of {\it trans}$-$polyisoprene in cyclohexane are investigated in atomistic detail at different compositions at two different temperatures. We investigate the influence of polymer concentration on the dynamics of the solvent molecules and the structure of the solvation shell.
arxiv   +1 more source

Thermodiffusion in binary liquids: the role of irreversibility [PDF]

J. Phys.: Condens. Matter 26, 035105 (2014), 2014
We study thermal diffusion in binary mixtures in the framework of non-equilibrium thermodynamics. Our formal result displays the role of partial enthalpies and Onsager's generalized mobilities. The mobility ratio provides a measure for the irreversible character of thermal diffusion.
arxiv   +1 more source

Solvent Effects on the Menshutkin Reaction [PDF]

arXiv, 2021
The Menshutkin reaction is a methyl transfer reaction relevant in fields ranging from biochemistry to chemical synthesis. In the present work, energetics and solvent distributions for NH$_{3}$+MeCl and Pyr+MeBr reactions were investigated in the gas-phase, in water, methanol, acetonitrile, benzene, and in cyclohexane by means of reactive molecular ...
arxiv  

On the Electronic Structure of a Recently Synthesized Graphene-like BCN Monolayer from bis-BN Cyclohexane: A DFT Study [PDF]

Electron. Struct. 3 014006 (2021), 2020
Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron-carbon-nitrogen (h-BCN) monolayer was synthesized recently using bis-BN cyclohexane (B2N2C2H12) as a precursor molecule.
arxiv   +1 more source

Icosahedral order in liquid and glassy phases of cyclohexane [PDF]

arXiv, 2020
We performed all-atom molecular dynamics simulations for bulk cyclohexane and analysed the short- and medium-range structures in supercooled and glassy states by using the Voronoi tessellation technique. From the analyses of both the potential energy of the system and the radial distribution function of molecules, cyclohexane was found to be vitrified ...
arxiv  

Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111) [PDF]

arXiv, 2020
The electronic properties of interfaces can depend on their isotopic constitution. One known case is that of cyclohexane physisorbed on Rh(111), in which isotope effects have been measured on the work function change and desorption energies. These effects can only be captured by calculations including nuclear quantum effects (NQE).
arxiv  

Local structure correlations in plastic cyclohexane - a Reverse Monte Carlo study [PDF]

, 2013
Two solid phases of cyclohexane have been investigated over a temperature range spanning 13 to 266 K on a powdered, perdeuterated sample using neutron total scattering. Phase II has an ordered structure (C2/c) that forms below 186 K. Between 186 and 280 K it exists as a plastic solid - phase I (Fm3m), where the molecules are rotationally disordered ...
arxiv   +1 more source

Universal effects of solvent species on the stabilized structure of a protein [PDF]

J.Chem. Phys. 149, 045105-1/045105-17 (2018), 2018
We investigate the effects of solvent specificities on the stability of the native structure (NS) of a protein on the basis of our free-energy function (FEF). We use CPB-bromodomain (CBP-BD) and apoplastocyanin (apoPC) as representatives of the protein universe and water, methanol, ethanol, and cyclohexane as solvents.
arxiv   +1 more source

The Behavior of Cyclohexane Confined in Slit Carbon Nanopore [PDF]

arXiv, 2015
It is well known that confining a liquid into a pore strongly alters the liquid behavior. Investigations of the effect of confinement are of great importance for many scientific and technological applications. Here we present a molecular dynamics study of the behavior of cyclohexane confined in carbon slit pores.
arxiv  

Bond Energy Sums in Benzene, Cyclohexatriene and Cyclohexane Prove Resonance Unnecessary [PDF]

arXiv, 2008
The recent new structure of benzene shows that it consists of three C atoms of radii as in graphite alternating with three C atoms with double bond radii. This is different from the hypothetical cyclohexatriene (Kekule structure) involving alternate double and single bonds. It was shown that the difference in the bond energy sum of the atomic structure
arxiv