Adsorption and Electrokinetics at Silica-Electrolyte Interfaces: A Molecular Simulation Study

Experimentally investigating the nanoscale behavior at oxide-electrolyte interfaces has proven to be extremely challenging. Molecular Dynamics (MD) simulations have arisen as a potential computational alternative to gain atomic level insights at these interfaces. But how accurately do these simulations represent the physics and chemistry at the...

Transport Properties of Fluids: Methodology and Force Field Improvement using Molecular Dynamics Simulations

Knowledge on transport properties of fluids is of great interest for process<br/>and product design development in the chemical, food, pharmaceutical, and<br/>biotechnological industry. In the past few decades, molecular simulation has<br/>become a powerful tool to calculate these properties. In this context, Molecular<br/>Dynamics (MD) is...

Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures

The accurate description of the behavior of fluids in nanoporous materials is of great importance for numerous industrial applications. Recently, a new approach was reported to calculate the pressure of nanoconfined fluids. In this approach, two different pressures are defined to take into account the smallness of the system: the so-called...

Gibbs ensemble Monte Carlo simulations of multicomponent natural gas mixtures

Vapour–liquid equilibrium (VLE) and volumetric data of multicomponent mixtures are extremely important for natural gas production and processing, but it is time consuming and challenging to experimentally obtain these properties. An alternative tool is provided by means of molecular simulation. Here, Monte Carlo (MC) simulations in the Gibbs...

Improving olefin purification using metal organic frameworks with open metal sites

The separation and purification of light hydrocarbons is challenging in the industry. Recently, a ZJNU-30 metal-organic framework (MOF) has been found to have the potential for adsorption-based separation of olefins and diolefins with four carbon atoms [H. M. Liu et al. Chem. - Eur. J. 2016, 22, 14988-14997]. Our study corroborates this...

Effective model for olefin/paraffin separation using (Co, Fe, Mn, Ni)-MOF-74

An increase in demand for energy efficient processes for the separation of saturated and unsaturated light hydrocarbons mixtures drives the need of noncryogenic processes. The adsorptive separation using Metal-Organic Frameworks with coordinatively unsaturated metal sites may provide a cost-effective alternative due to the strong binding of the...

Molecular Simulation of Liquid Crystals: Phase Equilibrium and the Solubility of Gases in Ordered Fluids

Monte Carlo simulations were performed in the NPT ensemble and in an expanded version of the Gibbs ensemble. The phase behavior of single-phase hard-sphere chain fluids was determined using NPT ensemble simulations, while the isotropic-nematic phase equilibrium of single-component and binary mixtures of hard-sphere and Lennard-Jones fluids was...

Molecular modeling of temperature dependence of solubility parameters for amorphous polymers

A molecular modeling strategy is proposed to describe the temperature (T) dependence of solubility parameter (?) for the amorphous polymers which exhibit glass-rubber transition behavior. The commercial forcefield “COMPASS” is used to support the atomistic simulations of the polymer. The temperature dependence behavior of ? for the polymer is...

Introduction to Molecular Simulation and Statistical Thermodynamics

Statistical Thermodynamics and Molecular Simulation aim at describing the properties of systems that consist of many individual particles (atoms, molecules). Although the properties of the complete system follow directly from the properties and interactions of the individual particles, usually these properties cannot be calculated directly by...

Study on hexane adsorption in zeolite ITQ-29 by molecular simulation

Adsorption isotherms and isosteric heat of adsorption of n-hexane in zeolite ITQ-29 were simulated using the Configurational Bias Monte Carlo (CBMC) technique in the grand-canonical (? VT) ensemble and compared with experimental results published by Gribov et al. and obtained by IR spectroscopy where the fractional loadings of n-hexane in ITQ-29...

Molecular Simulation of Binary and Ternary Vapour-Liquid Equilibria

Knowledge of physical properties of pure components and mixtures is essential when designing new processes or improving the efficiency of existing processes. However, mixture properties at the physical conditions relevant to the process are hardly ever available. Computer power has increased considerably over the last years. Thus, it is possible...