Atomistic insights into liquid crystals of board-like molecules via molecular dynamics simulation.

As the temperature decreases, rigid anisotropic molecules that usually incorporate polar groups, aromatic rings or multiple bonds, orient along a common direction, eventually forming liquid-crystalline phases under specific thermodynamic conditions. This study explores the phase behavior and dynamics of board-shaped mesogens with a 1,4,5,8-tetraphenyl-anthraquinone core and four lateral arms forming an oligo(phenyleneethynylene) scaffold. These molecules are promising candidates for forming the elusive biaxial nematic phase.

Effect of pressure on the carbon dioxide hydrate-water interfacial free energy along its dissociation line.

We investigate the effect of pressure on the carbon dioxide (CO2) hydrate-water interfacial free energy along its dissociation line using advanced computer simulation techniques. In previous works, we have determined the interfacial energy of the hydrate at 400 bars using the TIP4P/Ice and TraPPE molecular models for water and CO2, respectively, in combination with two different extensions of the Mold Integration technique [J. Colloid Interface Sci.

Solubility of carbon dioxide in water: Some useful results for hydrate nucleation.

In this paper, the solubility of carbon dioxide (CO2) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and the TraPPE model for CO2. In particular, the solubility of CO2 in water when in contact with the CO2 liquid phase and the solubility of CO2 in water when in contact with the hydrate have been determined. The solubility of CO2 in a liquid-liquid system decreases as the temperature increases.

Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations.

In this work, we shall estimate via computer simulations the homogeneous nucleation rate for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were used for water and methane, respectively. To estimate the nucleation rate, the seeding technique was employed.

Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation.

In this paper, the solubility of methane in water along the 400 bar isobar is determined by computer simulations using the TIP4P/Ice force field for water and a simple LJ model for methane. In particular, the solubility of methane in water when in contact with the gas phase and the solubility of methane in water when in contact with the hydrate has been determined. The solubility of methane in a gas-liquid system decreases as temperature increases.