MD simulation for H2 formation on amorphous ice

Amorphous ice: stepwise formation of very-high-density amorphous ice from low-density amorphous ice at 125 K.

On compressing low-density amorphous ice (LDA) at 125 K up to 1.6 GPa, two distinct density steps accompanied by heat evolution are observable in pressure-density curves. Samples recovered to 77 K and 1 bar after the first and second steps show the x-ray diffraction pattern of high-density amorphous ice (HDA) and very HDA (VHDA), respectively. The compression of the once formed HDA takes place ...

simulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water

abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...

a study on thermodynamic models for simulation of 1,3 butadiene purification columns

attempts have been made to study the thermodynamic behavior of 1,3 butadiene purification columns with the aim of retrofitting those columns to more energy efficient separation schemes. 1,3 butadiene is purified in two columns in series through being separated from methyl acetylene and 1,2 butadiene in the first and second column respectively. comparisons have been made among different therm...

Crystalline ice: Amorphous on the surface.

High density amorphous ice from cubic ice.

Supercooled water does not behave like a simple liquid, but instead shows a number of anomalous properties. These include the diffusion coefficient [2] or the kinematic viscosity [3] which show anomalous pressure dependencies on compression up to 200MPa, whereas beyond 200 MPa the expected behaviour is observed. To explain these anomalies the second critical point hypothesis has been put forwar...