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Edwin L. Sibert III

Publications and source records attributed to Edwin L. Sibert III.

2 recordsLinked to original sources

Self-thermophoresis at the nanoscale using light induced solvation dynamics

Downsizing microswimmers to the nanoscale, and using light as an externally controlled fuel, are two important goals within the field of active matter. Here we demonstrate using all-atom molecular dynamics simulations that solvation relaxation, the solvent dynamics induced after visible light electronic excitation of a fluorophore, can be used to propel nanoparticles immersed in polar solvents. We show that fullerenes functionalized with fluorophore molecules in liquid water exhibit substantial enhanced mobility under external excitation, with a propulsion speed proportional to the power dissipated into the system. We show that the propulsion mechanism is quantitatively consistent with a molecular scale instance of self-thermophoresis. Strategies to direct the motion of functionalized fullerenes in a given direction using confined environments are also discussed.

cond-mat.mes-hall↗

Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF$_4$) and tetrafluorosilane (SiF$_4$)

Accurate quartic anharmonic force fields for CF$_4$ and SiF$_4$ have been calculated using the CCSD(T) method and basis sets of $spdf$ quality. Based on the {\it ab initio} force field with a minor empirical adjustment, the vibrational energy levels of these two molecules and their isotopomers are calculated by means of high order Canonical Van Vleck Perturbation Theory(CVPT) based on curvilinear coordinates. The calculated energies agree very well with the experimental data. The full quadratic force field of CF$_4$ is further refined to the experimental data. The symmetrization of the Cartesian basis for any combination bands of $T_d$ group molecules is discussed using the circular promotion operator for the doubly degenerate modes, together with tabulated vector coupling coefficients. The extraction of the spectroscopic constants from our second order transformed Hamiltonian in curvilinear coordinates is discussed, and compared to a similar procedure in rectilinear coordinates.

physics.chem-ph↗