Soft Materials Modelling
The Soft Materials research group is led by me, Maria Sammalkorpi. I am a scientist by training, a researcher by disposition, and nice in general.
We do, occasionally, publish, and collaborate. I teach Molecular Thermodynamics (CHEM-E4210) and Computational Chemistry I (CHEM-E4115) and instruct quite a few Aalto degree related student projects such as B.Sc. theses and research projects. I may have meddled with some other things as well. Anyway, what ever is your reason to seek me out, my work contact information is below.
Research group leader, PI
Mailing address: Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, FI-00076 AALTO, Finland
Visiting address: Office C217b, Kemistintie 1 (Chemistry building)
Email: maria.sammalkorpi((at))aalto.fi / Tel: +358-50-3717434
Maria claims to be nice, and occasionally is. She used to be quite shy about her geeky books and computers. Then, she went to get a degree in physics and grew up a little. The amount she grew is rather disputable as she still measures only 153cm (~5ft). Sometime later she acknowledged also chemistry, got a doctoral degree, and fell in love, definitely not in that order. Along the way, she has done doctoral and post-doctoral research and faculty work. Her very short internet CV is here sammalkorpi_wwwcv2016.pdf.
The current active research projects in Soft Materials Modelling group involve modeling and characterization of amphiphile aggregation and aggregate response to additives in aqueous and oil-based solutions, macromolecular interactions and assembly especially in aqueous electrolyte solutions (protein and polyelectrolyte materials), and carbon nanotube dispersion and interactions with biocompatible films.
Here, some samples of currently active research projects are highlighted. For a full list or details, contact the group leader Maria Sammalkorpi .
Oil-water-oil interfaces and reverse micellar systems
We are interested in the oil-water-oil systems and their structural control factors. For example, we have examined the response of lecithin in oil to the addition of water into the system. The system is an important bioproducts and organogelation system that has applications in pharmaceutics as a topical drug delivery matrix, in chemical synthesis as a confined reaction envinronment, and generally in usage of bio based oils including biofuels and alimentation. Our findings so far are wrapped up in the papers here, here and here.
Polymer and polyelectrolyte aggregation and adsorption behavior
We are also interested in macromolecular self-assembly, macromolecular structure, and aggregate dynamics both in bulk solutions and at interfaces. We resort to both coarse-grained and atomistic molecular simulations in studying macromolecular interactions. We model also amphiphilic macromolecules but our particular interest is in ion, or excess salt containing systems (polyelectrolyte modelling).
Recently, we reported the mechanism of thermal transition in hydrated polyelectrolyte layers to be connected with the hydrogen bond network with water by a joint computational - experimental study. Hereis a link to the paper, as well as, some of our related work.
Related to this, we have also examined the response of polyelectrolyte ion pairing to excess salt. For polyelectrolytes in general, here is some of our work on charged rods and here about methodology. The figures below show two charged polymers modelled as rigid rods and beadlike counterions aggregating around them in Monte Carlo simulations at different inter-polymer separations. In the context of DNA-polylysine interactions, some animations related to our work are available here for complexation and here for decomplexation. We have also compared different polyelectrolyte complexes in salt here.
For a list of our recent publications, click here.
Aqueous dispersion and solubility of carbon nanotubes via polymers and lipids (size dependent dispersion of nanoscale hydrophobic objects)
Carbon nanotubes (CNTs) have unique chemical, biological, and physical properties compared to the same substances in bulk. Owing to the above-listed unique propertis, CNTs have especially promising applications ranging from biological and energy systems to smart surface, sensors, and drug delivery. In collaboration with experimental group, we are studying the self-assembly of CNT-polymer films, see e.g. this link or this one here. Our group employs molecular dynamics simulations and theoretical calculations to explain the molecular origins of the CNT - polymer and CNT - surfactant interactions. As an example, the molecular dynamics simulations snapshots below show dense micelle-like structures on isolated CNTs and sparser monolayers on bundled CNTs. These microstructure differences affect the aqueous dispersion of the CNTs as well as the assembly of the CNTs with polymers. The understanding gained from molecular level simulations of CNT-lipid interactions facilitates the bottom-up design of novel nanostructures for supramolecular chemistry and nanotechnology.
Soft Materials Modelling group
Sousa Javan Nikkhah, Ph.D.
Sousa models polymer assemblies towards understanding the role of solvent, polymer composition and solvation conditions on the assembly characteristics.
Sathish Kumar Mudedla, Ph.D.
Sathish works on characterizing computationally cellulose crystal interfaces and polyelectrolyte solvent interactions.
Jukka Määttä, M.Sc.
Jukka did as his M.Sc. thesis work a force-field parametrization for phosphatidylglycerols also in the Applied Physics Department of Aalto University. In physical chemistry, he continues to work on modelling of lipids but now also interfaces.
Sampsa Vierros, M.Sc.
Sampsa is doing his doctoral thesis on micellar systems and their interactions. His work is mainly computational but he does also experiments in the group. Sampsa did his M.Sc. thesis on reverse lecithin micelles in the group. He has also worked on modeling carbon nanotube - surfactant interactions.
Maisa Vuorte, M.Sc.
Maisa works on characterizing surfactant adsorption from apolar solvents to solid substrates computationally in the group. She has also worked on polymeric micelles and dielectric membranes.
Zahra Mohammadyarloo, M.Sc.
Zahra models polyelectrolyte interactions in salt solutions in bulk and at interfaces.
Master's thesis students
Samu Kivistö, B.Sc.
Samu's Master's thesis concentrates on modelling protein condensation mechanisms for undertanding in vivo protein condensation in yeast cells. Previously, Samu has modelled colloidal systems in coarse-grained detail and polyelectrolyte systems in the group.
Dr. Piotr Batys, Dr. Ran Zhang, Dr. Erol Yildirm, Dr. Hanne Antila, L.Sc. Dipti Potdar, M.Sc. Anna Leino, M.Sc. Dominik Wowczyk, Juliaana Juurakko, Iina Kivimäki, Laura Tiittanen, Marc Härkönen, Sami Kulju, Sohvi Luukkonen
Aggregation response of triglyceride hydrolysis products in cyclohexane and triolein
Hydration and Temperature Response of Water Mobility in Poly(diallyldimethylammonium)-Poly(sodium 4-styrenesulfonate) Complexes
Molecular Origin of the Glass Transition in Polyelectrolyte Assemblies
Particulate Coatings via Evaporation-Induced Self-Assembly of Polydisperse Colloidal Lignin on Solid Interfaces
Simulations Study of Single Component and Mixed n-Alkyl-PEG Micelles
Molecular crowding facilitates assembly of spidroin-like proteins through phase separation
QCM-D Investigation of Swelling Behavior of Layer-by-Layer Thin Films upon Exposure to Monovalent Ions
Effects of 1-hexanol on C<sub>12</sub>E<sub>10</sub> micelles
Surfactant interactions and organisation at the gas-water interface (CTAB with added salt)
Effect of temperature, water content and free fatty acid on reverse micelle formation of phospholipids in vegetable oil
Summer job 2019 application period is until 15th February, 2019. We take every year 1-2 B.Sc. or M.Sc. students to work as research assistants in the group.
We are looking for a post-doctoral fellow to join the group.
Summer job 2018 application period is until 16th February, 2018. We take every year 1-2 B.Sc. or M.Sc. students to work as research assistants in the group. Announcement (in Finnish) is here.
We are looking for a post-doctoral fellow to join the group. Doctoral student candidates may apply at M.Sc. thesis level.
June 2017: Academy of Finland granted us some funding.
May, 2016: Hanne's work is discussed also here.
Hanne will defend her thesis Thursday 18th February, 2016. The news announcement is here.
December 17th, 2015: Sampsa won the annual prize for the best Master's thesis awarded by the Section of Computational Chemistry of the Finnish Chemical Societies. Congratulations! Sampsa's M.Sc. thesis work is covered by this publication and this publication (PDFs available here).
Sept 15th, 2015: Our work on polyelectrolyte thermal transitions is featured here.
The group has now a Youtube channel.
We received NSF Materials World Network funding in the joint call of NSF and Academy of Finland 2013-2017. We are very happy.
April 10th, 2013: Maria gives an invited talk in the ACS 245th National Meeting in New Orleans, USA.
Dipti joins the group.
Oct 8th, 2012: Job announcement page of the Sammalkorpi group updated.
Academy of Finland granted us some funds in the programmable materials call for 2012-2016. We are very happy.
Sampsa and Laura join the group.
May 4th, 2012: Job announcement page of the Sammalkorpi group updated.
Jukka joins the group.
January 1st, 2012: We gratefully announce National Doctorate Programme for Materials Physics funding for Hanne.
January 1st, 2012: We are happy to announce EU Marie Curie Career Integration funding 2012-2016.
Hanne joins the group.
October 18th, 2011: Maria gives a talk titled " Influence of Finite Size In Charge Reversal of Polyelectrolytes: A Simulation Study" in AIChE Annual Meeting, Minneapolis, MN, USA.
June 14th, 2011: Job announcement page of the Sammalkorpi group updated.
May 23rd, 2011: Maria gives a seminar titled "Fat, salt, and bubbles: A computational chemistry look at amphiphilic aggregation in ionic solutions" in the Department of Chemistry, Aalto University, Finland.
April 2011: Relocation to Department of Chemistry, Aalto University, Finland.
The group may have open positions.