Surfactant chemistry from different perspective

Surfactant chemistry from a different perspective

6:42 AM, 2nd April 2018
Surfactant chemistry from a different perspective
Dr Freda C H Lim, a Scientist at the Materials Science & Engineering (MSE) department, Institute of High Performance Computing (IHPC) under the Agency for Science, Technology and Research (A*STAR) in Singapore.

In an interview, Dr Freda C H Lim with Chemical Today magazine delves into the myriad of opportunities that surfactants offer for various industry needs and the role that computer simulations technology plays in unfolding the dynamics of surfactants.

Dr Lim is Scientist at the Materials Science & Engineering (MSE) department, Institute of High Performance Computing (IHPC) under the Agency for Science, Technology and Research (A*STAR) in Singapore.

Research Insight.

My current research focuses on answering the more fundamental questions in the specialty chemicals domain. We look at the interactions of ingredients in consumer goods and personal care formulations, at the molecular level with in silico methods.

With molecular dynamics simulations at the different time and length scales, we can study interactions between polymers and other ingredients, such as nanoparticles, surfactants, coalescing agents and other polymers, to form an understanding of how these formulations can plausibly interact with one another and with the target surfaces, be it walls, nails, hair and skin to perform its desired function.

Structural changes that can be made to surfactants.

Surfactants are amphiphilic molecules that can take a great variety of molecular structures. For example, we have looked at a variety of surfactant behaviour, from the linear non-ionic polymeric surfactants to branched anionic alkyl benzyl sulfonates, to the bulkier sugar-based surfactants, such as sucrose monolaurate. Structural changes can be made to surfactants to enhance performance depending on what is desirable.

The hydrophilic part can be either charged or polar to interact positively with water. The lipophilic parts are mainly long alkyl chains that interact positively with oily components. By modifying the molecular structures in terms of introducing branching or changing the hydrophilic-lipophilic balance (HLB), we can control the formation of the aggregates in different ways.

Just from a geometrical view point, we can imagine, a large headed and small tailed surfactant, like the alkyl benzenesulfonates, will take a conical shape, fitting well into a spherical micellar structure, possibly capable of encapsulating active components within it. On the other hand, long, linear, flat looking surfactants, like the common lipids found in our cells, are likely form bilayers and vesicles instead.

The other key factor affecting surfactant behaviour is the HLB which dictates the ratio between the hydrophilic groups and the lipophilic groups. The HLB of the surfactant will decide its preference for water or oil and thereby dictate its application regime.

Sectors that will benefit from the research.

Surfactants play an important role in many areas of our lives, from cleaning to wetting and dispersing, from emulsifying to foaming and antifoaming. With such a myriad of application functions, prominent industry sectors that will benefit from our research on surfactants are the consumer goods and personal care sector as well as the oil & gas, mining sector. I won’t be surprised if research from the biomedical sectors can also benefit from our fundamental understanding of surfactants molecules since there can also be many variants of biosurfactants found inside our body.

Compare the work with other ongoing researches.

In our team, we apply our know-how in molecular modelling and simulations to a myriad of industrially relevant scientific questions that eventually contributes to the growth of the Singapore’s economy. On top of my team’s expertise in material modelling and simulation across a large time and length scale, the advantage we have in A*STAR is our proximity to experimental scientists of different specialisations across all of A*STAR’s different research institutes. With such close-knitted collaborative research relationships with the entire research eco-system in A*STAR and Singapore, we are better able to correlate our findings to experimental outcomes and provide insights and fundamental understanding to the design of molecular interactions for better functioning formulations.

Role of computer simulations in the research.

With the increasing availability of better performance computer resources due to hardware and software improvements, larger molecular systems have become increasingly accessible to us. For example, with the availability of GPU enabled hardware and molecular dynamics codes, we can model atomistic systems consisting of one to two million atoms within days. About five years ago, these systems were unreasonably slow to run and almost inaccessible in a commodity workstation.

Pertaining to the structure of surfactants, we can now look at how changes in molecular structures of surfactants affect their interactions with lipid bilayers and other polymers.

Ways computer simulations can aid in other areas of surfactants research.

Besides surfactants, molecular modelling and simulations can be applied to a great variety of other materials research questions. Our team has been applying the same know-how to study different materials systems, ranging from polymers to nanoparticles to other small organic compounds.

Availability of computer simulations research for real time lab environment testing.

In terms of matching of our simulations to experimental lab results, we have already shown a high degree of agreement of our polymer molecular models to experimental measurements of glass-transition temperatures. With suitable parameterization and finding an appropriate proxy to correlate the atomistic properties to the macroscopic properties, modeling and simulation can prove to be useful in predicting outcome and materials properties, probing molecular details of interactions, and validating hypothesis derived from macroscopic experimental observations.

Challenges faced during the research.

Often researchers from different background are pooled together in a research group to work on the same set of objectives. Thus, the main challenge of working with people of different disciplines and backgrounds is to come up with equitable outcomes, while considering everyone’s ideas. Due to our different training, we may communicate the same idea in different ways. This is a common challenge we face in a multidisciplinary research group, yet this is also an advantage for us as we are enabled to see different sides from the same story and bring synergy to the research outcome.

Future research plans.

We are looking at surfactant and polymers interaction with model surfaces of hair and skin to understand effectiveness of these ingredients through adhesion on the hair surface, and to study the toxicity of these ingredients though disruption or penetration of the lipid bilayers. We have also recently started a new project with our experimental partners to look at the more upstream questions in advanced polymer reaction engineering. Using ab-initio calculations, we will be looking at the reaction mechanisms of polymerization and co-polymerization reactions to provide an understanding on how the chemical structures of monomers can affect the stability, selectivity and reactivity of the initiation and propagation reaction.

Advice to young researchers working with computer simulations technology.

My advice for researchers who may want to join us is to build a resilient mindset and an adaptable attitude. Because similar methodologies and know-how can be applied to research topics in different domains, fixation to a particular domain not only limits our usefulness to other applications, but also blinds us to the many other opportunities that lie ahead of us.

© Chemical Today magazine

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