Department of Chemistry and Materials Science

Soft Materials Modelling

The Soft Materials Modelling Group of Maria Sammalkorpi employs computational and theoretical means to study macromolecular and surfactant systems in bulk solutions and at interfaces. We work on polymer and protein materials, as well as, colloidal systems. We love understanding soft materials at molecular level, work in tight collaboration with experimentalists and do our molecular modelling at atomistic to mesoscale. The applications include e.g. molecular coatings, drug delivery and bioproducts treatment.
Soft Materials Modelling group Aalto University

Our research topics:

  1. Computational and theoretical research of macromolecular and surfactant systems

  2. Modelling of polymer and protein materials, as well as, colloidal systems

  3. Atomistic to mesoscale modelling of soft matter

Our research projects:

The current active research projects in Soft Materials Modelling group involve modeling and characterization of amphiphile aggregation and adsorption in aqueous and oil-based solutions and macromolecular interactions and assembly especially in aqueous solutions (protein, carbohydrate and polyelectrolyte materials). Our interests include:

  • Oil-water-oil interfaces and reverse micellar systems:

Oil-water-oil interfaces form fascinating, well-controllable liquid-liquid interfaces while surfactant aggregation in apolar solvents is the basis of e.g. emulsion formation. We are interested in the oil-water-oil-surfactant 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.


  • 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 atomistic, coarse-grained and mesoscale molecular simulations in studying macromolecular interactions and materials characteristics especially in the presence of solvent. Our particular interest is in ion, or excess salt containing systems (polyelectrolyte modelling) but we have worked also on block-co-polymer and amphiphilic polymer systems.


  • Synthetic protein materials and liquid-liquid phase separation in macromolecular solutions


  • Cellulose crystal interactions modelling:

Nanocrystalline cellulose provides a renewable, highly versatile, biobased and biodegradable material for, e.g. functional coatings, composite materials, personal or health care applications, and even electronics. For all these uses, understanding and control of the interactions of crystalline cellulose with its surroundings are in key role. In our cellulose modelling research, we currently focus on examining the effects of cosolutes and oxidation defects on cellulose crystal interactions and the properties of cellulose crystal suspensions.

Meet the team:


Research group leader, PI Maria Sammalkorpi

    Maria is a scientist by training, a researcher by disposition, and nice in general. Her researcher profile including an incomplete list of publications and pdfs can be found here (

    Maria teaches Molecular Thermodynamics (CHEM-E4210) and Computational Chemistry I (CHEM-E4115). She also instructs a number of student projects and B.Sc. theses for the Aalto degree programs. She tends to be involved in a few other things as well. Anyway, what ever is your reason to seek her out, her work contact information is:

    • Mail: Department of Chemistry and Materials Science & Department of Bioproducts and Biosystems, Aalto University, P.O. Box 16100, FI-00076 AALTO, Finland
    • Office: C217b, Kemistintie 1 (Chemistry building)
    • Email: maria.sammalkorpi((at)) /
    • Tel: +358-50-3717434

    Join us:

    Job openings

    • We are looking for a post-doctoral fellow to join the group. Doctoral student candidates may apply at M.Sc. thesis level.

    • We hire every year 1-2 B.Sc. or M.Sc. students as summer research assistants. The application period is in January.

    B.Sc. and M.Sc. theses in soft materials modelling (Aalto University students)

    • B.Sc. thesis: Maria instructs quite a lot of Aalto B.Sc. theses. The topics may cover molecular modelling of soft and bio materials but also more general soft materials topics. An Aalto student who wants to do a B.Sc. thesis or a study related research project should contact Maria to check for possibilities. Number of positions is limited.
    • M.Sc. thesis: the Soft Materials Modelling group has M.Sc. thesis topics for Aalto University students covering molecular modelling of polymer materials, biobased colloids, or surfactant assemblies. See the link here for more information.

    Related content:

    Photo by Teemu Välisalmi

    ONLINE: Biotech Talks I – NewSilk 2020

    'Designing materials on molecular level – what does it mean for researchers, designers - and for the globe?’


    It is all about water: thermal transitions in polyelectrolyte assemblies occur via a dehydration mechanism

    Researchers have for the first time deduced the microscopic nature of the anomalous thermal transition that hydrated polyelectrolyte assemblies bear.


    Towards more efficient gene therapy by investigating interactions of polyelectrolytes

    A recent thesis investigated the interactions of charged polymers in salt solution.


    Latest publications

    Self-assembly of silk-like protein into nanoscale bicontinuous networks under phase separation conditions

    Piotr Batys, Dmitrii Fedorov, Pezhman Mohammadi, Laura Lemetti, Markus B. Linder, Maria Sammalkorpi 2021 Biomacromolecules

    Single crystal X-Ray structure and DFT-D3 studies on 2-amino-4-(2,4-dichlorophenyl)-6-phenylnicotinonitrile

    Zahra Hosseinzadeh, Mohammad Khavani, Ali Ramazani, Hamideh Ahankar, Vasyl Kinzhybalo 2021 Eurasian chemical communications

    QM/MD study on the ability of phosphorene for selective detection of amino acids

    Mohammad Khavani, Mohammad Izadyar, Sajad Samadian 2021 Journal of Molecular Liquids

    Effect of oxidation on cellulose and water structure : a molecular dynamics simulation study

    Sathish Kumar Mudedla, Maisa Vuorte, Elias Veijola, Kaisa Marjamaa, Anu Koivula, Markus B. Linder, Suvi Arola, Maria Sammalkorpi 2021 Cellulose

    Self-assembly in soft matter with multiple length scales

    Alberto Scacchi, Sousa Javan Nikkhah, Maria Sammalkorpi, Tapio Ala-Nissila 2021 PHYSICAL REVIEW RESEARCH

    Self-assembly of binary solutions to complex structures

    Alberto Scacchi, Maria Sammalkorpi, Tapio Ala-Nissila 2021 Journal of Chemical Physics

    pH-Induced Changes in Polypeptide Conformation : Force-Field Comparison with Experimental Validation

    Piotr Batys, Maria Morga, Piotr Bonarek, Maria Sammalkorpi 2020 Journal of Physical Chemistry B

    Fourier transform infrared spectroscopy investigation of water microenvironments in polyelectrolyte multilayers at varying temperatures

    Chikaodinaka I. Eneh, Matthew J. Bolen, Pilar C. Suarez-Martinez, Adam L. Bachmann, Tawanda J. Zimudzi, Michael A. Hickner, Piotr Batys, Maria Sammalkorpi, Jodie L. Lutkenhaus 2020 Soft Matter

    Analyzing the weak dimerization of a cellulose binding module by analytical ultracentrifugation

    Dmitrii Fedorov, Piotr Batys, David B. Hayes, Maria Sammalkorpi, Markus B. Linder 2020 International Journal of Biological Macromolecules
    More information on our research in the Research database.
    Research database
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