Publication

Computational Study of Room-Temperature Ionic Liquids Interacting with a POPC Phospholipid Bilayer

2012
Journal Articles

Abstract

Molecular dynamics simulations based on an empirical force field have been carried out to investigate the properties of a zwitter-ionic phospholipid (POPC) bilayer in contact with a water solution of [bmim][Cl], [bmim][PF6] and [bmim][Tf2N] at concentration c = 0.5 M. The results reveal important and specific interactions of cations and anions with the bilayer. The bmim cation, in particular, shows a clear tendency to be incorporated tail-first into the bilayer. Cl remains in solution, PF6 forms a thin layer on the lipid surface, and [bmim][Tf2N] precipitates out of the solution, giving rise to an ionic droplet deposited on the lipid surface. The simulation results provide a microscopic basis to interpret the available experimental observations.

Official source

https://infoscience.epfl.ch/entities/publication/3be4eafd-0e76-4d65-9a07-8c7608abc272

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2012
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/3be4eafd-0e76-4d65-9a07-8c7608abc272

About this result

Related concepts (32)

Computer simulation

Computer simulation is the process of mathematical modelling, performed on a computer, which is designed to predict the behaviour of, or the outcome of, a real-world or physical system. The reliability of some mathematical models can be determined by comparing their results to the real-world outcomes they aim to predict. Computer simulations have become a useful tool for the mathematical modeling of many natural systems in physics (computational physics), astrophysics, climatology, chemistry, biology and manufacturing, as well as human systems in economics, psychology, social science, health care and engineering.

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Simulation

A simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.

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Computational Study of Room-Temperature Ionic Liquids Interacting with a POPC Phospholipid Bilayer

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