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 and methodology:

  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

Research projects in Soft Materials Modelling group

We work mainly on biotechnology, polymer materials, and adaptive soft matter related projects. Our research focuses on macromolecular and colloidal assemblies and interactions giving rise to the assembly and structure formation in them. We strive for fundamental understanding, yet work on practical materials and research questions, typically in tight collaboration with experimental groups. We tend to get especially excited about aggregation in bulk solutions, the influence of interfaces (surfaces), and external driving of the material self-organization via molecular and energy flows. The effects of ion pairing (charge correlations) and ion gradients in solutions for assembly and structure formation are equally fascinating. Some topic areas that we work on are listed below.

Coacervate / condensate phase of polyelectrolytes and proteins. For polyelectrolyte materials, we have worked on the role of water and ions on the thermal response of materials rising from complex coacervation (polyelectrolyte complexes and multilayers). For protein systems, we focus on block proteins that undergo liquid-liquid phase separation (LLPS) as a preassembly step for structural protein materials. Most of our protein materials work is on synthetic silk-like proteins.

Colloids in apolar environments (oil-water-oil interfaces and reverse micellar systems). An apolar solvent, opposed to water as the solvent, results in surfactant and colloidal assembly systems to a variety of both fundamentally and technologically relevant, yet poorly understood phenomena. We examine assembly and adsorption in reverse micellar systems but also driven self-organization of colloidal assemblies in apolar media. We work on both biobased and synthetic surfactant systems.

Cellulose materials and other carbohydrates. In cellulose materials, we focus on understanding water interactions and co-solute effects at cellulose crystal interfaces to understand transitions in cellulose crystal aqueous suspensions, more precisely sol to gel and gel to stiff gel transitions. We have also ongoing research efforts on solvent effects in colloidal lignin assembly and starch as assembly additive in systems with colloidal particles. In these, our modelling targets biobased, responsive materials.

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, bio-based 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.


Videos of a cross-disciplinary research effort in which Sammalkorpi group participated.

In the New Silk project, design and materials science met on bio-based synthetic protein materials (silk like materials). More info is available at

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

Multicore assemblies from three-component linear homo-copolymer systems: A coarse-grained modeling study

Sousa Javan Nikkhah, Elsi Turunen, Anneli Lepo, Tapio Ala-Nissila, Maria Sammalkorpi 2021 Polymers

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

Relaxation times of solid-like polyelectrolyte complexes of varying pH and water content

Suvesh Manoj Lalwani, Piotr Batys, Maria Sammalkorpi, Jodie L. Lutkenhaus 2021 Macromolecules

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

Physisorption of bio oil nitrogen compounds onto montmorillonite

Maisa Vuorte, Susanna Kuitunen, Maria Sammalkorpi 2021 Physical Chemistry Chemical Physics

Dissipative particle dynamics simulations of H-shaped diblock copolymer self-assembly in solvent

Adam L. Harmat, Sousa Javan Nikkhah, Maria Sammalkorpi 2021 Polymer
More information on our research in the Research database.
Research database
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