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Investigation of monomolecular organic layers and their interaction with atmospheric oxidants and pollutants
Habartová, Alena ; Jungwirth, Pavel (advisor) ; Jedlovszky, Pal (referee) ; Klán, Petr (referee)
Title: Investigation of monomolecular organic layers and their interaction with atmospheric oxidants and polutants Author: Mgr. Alena Habartová Institute: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Advisor: prof. Mgr. Pavel Jungwirth, DSc. Abstract: Using classical molecular dynamics simulations, we studied interac- tions between Langmuir monolayers of palmitic acid (PA) and haloalkanes as serious atmospheric pollutants, to model naturally occurring and atmospherical- ly relevant complex surfaces of extended water bodies and aqueous aerosols. We investigated partitioning, orientation, solvation, as well as structure and morphol- ogy of the individual components and their mixture at water/vapor interfaces at different temperatures in order to validate our computational model and com- plement experimental data with molecular-level details. First, we have shown that halocarbon molecules adsorbed on amorphous ice nanoparticles at 100 K remain mostly isolated and do not form aggregates, in contrast to their cluste- ring on cryogenic argon nanoparticles. Next, we report that chloro-, bromo-, and iodoalkanes with short alkyl chains (up to C5) exhibit high preference for the outermost region of the water/vapor interface. Their average residence times of several...
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Investigation of monomolecular organic layers and their interaction with atmospheric oxidants and pollutants
Habartová, Alena ; Jungwirth, Pavel (advisor) ; Jedlovszky, Pal (referee) ; Klán, Petr (referee)
Title: Investigation of monomolecular organic layers and their interaction with atmospheric oxidants and polutants Author: Mgr. Alena Habartová Institute: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Advisor: prof. Mgr. Pavel Jungwirth, DSc. Abstract: Using classical molecular dynamics simulations, we studied interac- tions between Langmuir monolayers of palmitic acid (PA) and haloalkanes as serious atmospheric pollutants, to model naturally occurring and atmospherical- ly relevant complex surfaces of extended water bodies and aqueous aerosols. We investigated partitioning, orientation, solvation, as well as structure and morphol- ogy of the individual components and their mixture at water/vapor interfaces at different temperatures in order to validate our computational model and com- plement experimental data with molecular-level details. First, we have shown that halocarbon molecules adsorbed on amorphous ice nanoparticles at 100 K remain mostly isolated and do not form aggregates, in contrast to their cluste- ring on cryogenic argon nanoparticles. Next, we report that chloro-, bromo-, and iodoalkanes with short alkyl chains (up to C5) exhibit high preference for the outermost region of the water/vapor interface. Their average residence times of several...
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