Explore the growing power of molecular simulations to address a variety of problems.
In 60 minutes, you’ll delve into the basics of molecular simulations and see examples of their applications to simulations of surfactants, lipids and polymers. You’ll consider the range of time and length scales now accessible with both atomistic and coarse-grained simulations, primarily molecular dynamics, and the kinds of problems that can now be addressed. You’ll learn about the use of sampling methods, in particular the Histogram Weighted Analysis Method. You’ll review the results using standard atomistic force fields - such as GROMOS, CHARMM, OPLS and others - and using standard coarse-grained force fields - such as Martini, Dry Martini and the SDK model. This webinar will address problems that include the dynamics of lipid monolayers and bilayers, lung surfactant layers - including the effect of peptides - surfactant self-assembly and micelle shape transitions, the interactions of surfactants with water-oil interfaces, the dynamics of components of latex coatings - such as polymer thickeners - and the interactions of dendrimers with DNA.
Take a look at your agenda:
- Understand the basics of molecular simulation, including the use of simulation engines and force fields
- Know the most common and popular atomistic and coarse-grained molecular dynamics force fields
- Identify the range of length and time scales accessible by molecular simulations
- How sampling methods are used to determine free energies
- What can be learned from molecular simulations, using example problems drawn from industrial problems and biology
Webinar content is available with the kind permission of the author(s) solely for the purpose of furthering AIChE’s mission to educate, inform and improve the practice of professional chemical engineering. The content reflects the views, opinions, and recommendations of the presenters. AIChE does not warrant or represent, expressly or by implication, the correctness or accuracy of the content of the information presented. All other uses are forbidden without the express consent of the author(s). For permission to re-use, please contact chemepermissions@aiche.org. Attendee contact information, including email addresses, will be shared with AIChE, with the option to unsubscribe from future communications.
Explore More Areas of Advancement
AIChE Practice+ provides learners with opportunities to work on real-world challenges through industry internships and competitions.
With AIChE Career Discovery®, we'll help you to identify aptitudes and skills you’ll need in order to achieve your full potential at various career stages.
AIChE Credential validates your proficiency with potential employers in areas such as process intensification, safety, sustainability and others.