Valid for summer 2019.
To get a credit, you should read and report a scientific paper in the field of molecular modeling and simulation. You can choose either a paper from the list given below, or any paper from the broad field of modeling/simulations of your own choice (e.g., close to your Bc. thesis). In the latter case, please send me the paper first.
To choose your presentation and the date, please use this Google Sheet. Write your name and e-mail to a line. Write the paper number (#) to the column according to the date you wish to present. To avoid too long sessions, please max 5 presentations in a day (including the exam day). If you wish to choose your own paper, write "other" to the field instead of a number.
Your talk should be about 5 minutes long, in English. A presentation (about 5 slides) is recommended. Your talks should include:
Instead of a presentation, you can write one page of summary (in English) and mail it to me.
| # | Title | Authors and PDF |
|---|---|---|
| 401 | Hybrid atomistic simulation of fluid uptake in a deformable solid | Mahyar M. Moghadam and J. M. Rickman: PDF |
| 402 | Effect of chirality, length and diameter of carbon nanotubes on the adsorption of 20 amino acids: a molecular dynamics simulation study | Sara Az’hari and Yousef Ghayeb: PDF |
| 403 | Molecular dynamics simulation study for diffusion of Na+ ion in water-filled carbon nanotubes at 25 °C | Song Hi Lee: PDF |
| 404 | Molecular dynamics simulation of the polymer electrolyte poly(ethylene oxide)/LiClO4. II. Dynamical properties | Leonardo J. A. Siqueira and Mauro C. C. Ribeiro: PDF |
| 405 | Molecular dynamics simulations of ion transport through carbon nanotubes. I. Influence of geometry, ion specificity, and many-body interactions | Titus A. Beu: PDF |
| 406 | Molecular dynamics simulations of electrophoresis of polyelectrolytes in nano confining cylindrical geometries | S. Nedelcu and J.-U. Sommer: PDF |
| 407 | Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization | T. A. Kesselring, E. Lascaris, G. Franzese, S. V. Buldyrev, H. J. Herrmann, and H. E. Stanley: PDF |
| 408 | Large-scale ferrofluid simulations on graphics processing units | A.Yu. Polyakov , T.V. Lyutyy, S. Denisov, V.V. Reva, P. Hänggi: PDF |
| 409 | On the kinetics of the capillary imbibition of a simple fluid through a designed nanochannel using the molecular dynamics simulation approach | Samad Ahadian, Hiroshi Mizuseki, Yoshiyuki Kawazoe: PDF |
| 410 | Molecular dynamics simulations of silver nanocluster supported on carbon nanotube | Hamed Akbarzadeh, Hamzeh Yaghoubi: PDF |
| 411 | A molecular dynamics study of the force between planar substrates due to capillary bridges | J.H. Saavedra, R.E. Rozas, P.G. Toledo: PDF |
| 413 | Fully Atomistic Simulations of the Response of Silica Nanoparticle Coatings to Alkane Solvents | Brandon L. Peters, J. Matthew D. Lane, Ahmed E. Ismail, and Gary S. Grest: PDF |
| 414 | Configurational entropy of ice from thermodynamic integration | Carlos P. Herrero, Rafael Ramírez: PDF |
| 415 | Six-site polarizable model of water based on the classical Drude oscillator | Wenbo Yu, Pedro E. M. Lopes, Benoît Roux, and Alexander D. MacKerell Jr.: PDF |
| 416 | Water Vapor Nucleation on a Crystal Surface in a Strong Electric Field | S. V. Shevkunov: PDF |
| 417 | On the thermodynamics of carbon nanotube single-file water loading: free energy, energy and entropy | Jose Antonio Garate,ab Tomas Perez-Acleac and Chris Oostenbrink: PDF |
| 418 | Dispersion of Carbon Nanotubes Using Mixed Surfactants: Experimental and Molecular Dynamics Simulation Studies | B. Sohrabi, N. Poorgholami-Bejarpasi, and N. Nayeri: PDF |
| 419 | How Crystals Nucleate and Grow in Aqueous NaCl Solution | Debashree Chakraborty and G. N. Patey: PDF |
| 420 | Hydrodynamics of Capillary Imbibition under Nanoconfinement | Wylie Stroberg, Sinan Keten, and Wing Kam Liu: PDF |
| 421 | Macro- versus Microscopic View on the Electrokinetics of a Water−Membrane Interface | Volker Knecht, Benjamin Klasczyk, and Rumiana Dimova: PDF |
| 422 | Hybrid atomistic simulation of fluid uptake in a deformable solid | Mahyar M. Moghadam and J. M. Rickman: PDF |
| 423 | Nanofluidic Osmotic Diodes: Theory and Molecular Dynamics Simulations | Clara B. Picallo, Simon Gravelle, Laurent Joly, Elisabeth Charlaix and Lyderic Bocquet: PDF |
| 425 | Homogeneous ice nucleation evaluated for several water models | J. R. Espinosa, E. Sanz, C. Valeriani, and C. Vega: PDF |
| 426 | Simulations of water transport through carbon nanotubes: How different water models influence the conduction rate | L. Liu and G. N. Patey: PDF |
| 428 | Spontaneous NaCl-Doped Ice at Seawater Conditions: Focus on the Mechanisms of Ions Inclusion | M. M. Conde, M. Rovere and P. Gallo: PDF |
| 429 | Birth of NaCl Crystals: Insights from Molecular Simulations | G. Lanaro and G. N. Patey: PDF |
| 430 | Insight into Electrospinning via Molecular Simulation | Jan Jirsák, Filip Moučka,and Ivo Nezbeda: PDF |