Contents:

02:03 Outline of the lecture

06:15 Unique focus of the Siepmann group

09:03 Part 1. Transferable potentials for phase equilibria (TraPPE) force fieldfields

16:55 TraPPE parameterization and validation

17:58 Part 2. Is the water model good enough?

23:07 Vapour-liquid partitioning in water-alkane systems

29:54 Partioning between n-hexadecane and various aqueous-organic mixtures

25:37 Partitioning examples for water-methanol and water-acetonitrile

37:53 Partitioning example for dry and wet 1-octanol

40:18 Part 3. RPLC: Structure and Retention

46:03 RPLC: Schematic diagram

49:20 RPLC: Simulation details

53:24 RPLC: Effects of mobile phase composition

56:19 RPLC: Density profiles and H-Bonding:

1:02:30 RPLC: Chain conformation

1:07:13 RPLC: Solute spatial distribution

1:12:22 RPLC: Solute orientation

1:14:00 RPLC: Computation of retention factors

1:17:34 RPLC: Incremental free energies

1:24:30 RPLC: Mobile phase effects - conclusions

1:25:00 RPLC: Effects of endcapping

1:27:33 RPLC: Effects of chain length

1:30:08 RPLC: Polar-embedded groups (PEGs)

1:38:44 RPLC: Shape selectivity

1:43:19 RPLC: Validation of shape selectivity via retention data

1:46:20 RPLC: Shape selectivity - Analyte distribution according to shape

1:49:00 RPLC: Shape selectivity - looking for slots

1:52:02 RPLC: Shape selectivity - extension to polymeric phases

1:56:56 Closing remarks