Brownian Motion in Optical Tweezers, a Comparison between MD Simulations and Experimental Data in the Ballistic Regime

• Published in: Polymers Vol. 15; no. 3; p. 787
• Main Authors: Zembrzycki, Krzysztof, Pawłowska, Sylwia, Pierini, Filippo, Kowalewski, Tomasz Aleksander
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 03.02.2023; MDPI
• Subjects: Atoms & subatomic particles; ballistic regime; Brownian motion; Carbon; Charged particles; Colloids; Comparative analysis; Data acquisition; Diameters; Fluid dynamics; Force and energy; Microchannels; Molecular dynamics; optical tweezers; Particle diffusion; Physical simulation; Polystyrene resins; Position measurement; Simulation; Simulation methods; water model comparison; Brownian motion; optical tweezers; molecular dynamics; water model comparison; ballistic regime
• ISSN: 2073-4360; 2073-4360
• DOI: 10.3390/polym15030787

The four most popular water models in molecular dynamics were studied in large-scale simulations of Brownian motion of colloidal particles in optical tweezers and then compared with experimental measurements in the same time scale. We present the most direct comparison of colloidal polystyrene particle diffusion in molecular dynamics simulations and experimental data on the same time scales in the ballistic regime. The four most popular water models, all of which take into account electrostatic interactions, are tested and compared based on yielded results and resources required. Three different conditions were simulated: a freely moving particle and one in a potential force field with two different strengths based on 1 pN/nm and 10 pN/nm. In all cases, the diameter of the colloidal particle was 50 nm. The acquired data were compared with experimental measurements performed using optical tweezers with position capture rates as high as 125 MHz. The experiments were performed in pure water on polystyrene particles with a 1 μm diameter in special microchannel cells.