Since 1890, James Clerk Maxwell's reputation has rested upon his theory of electromagnetism. However, during his lifetime he was recognized 'as the leading molecular scientist' of his generation. We will explore the foundation of his significance before 1890 using his work on the stability of Saturn's rings and the development of his kinetic theory of gases, and then briefly discuss the grounds...

Starting from Enskog equation of hard spheres of mass m and diameter D under the gravity g, we first derive the exact equation of motion for the equilibrium density profile at a temperature T and examine its solutions via the gradient expansion. The solutions exist only when βμ ≤ μo ≈ 21.756 in 2 dimensions and μo ≈ 15.299 in 3 dimensions, where μ is the dimensionless initial layer thickness an...

The transverse momentum time autocorrelation functions and wavevectorand frequency-dependent shear viscosity are calculated for an interaction site model of water using a modified collective mode approach and molecular dynamics simulations. The modified mode approach is based on a formulation which consistently takes into account non-Markovian effects into the kinetic memory kernels. As is demo...

Characterizing macromolecular kinetics from molecular dynamics (MD) simulations requires a distance metric that can distinguish slowly interconverting states. Here, we build upon diffusion map theory and define a kinetic distance metric for irreducible Markov processes that quantifies how slowly molecular conformations interconvert. The kinetic distance can be computed given a model that approx...

Multiscale methods built purely on the kinetic theory of gases provide information about the molecular velocity distribution function. It is therefore both important and feasible to establish new breakdown parameters for assessing the appropriateness of a fluid description at the continuum level by utilizing kinetic information rather than macroscopic flow quantities alone. We propose a new kin...

We provide the first direct calculation of Knudsen layer (KL) thickness in rarefied gas flows based on ballistic molecular motions simulation Monte Carlo simulations. Calculations reproduce a linear relation between KL and mean free path (MFP) gas, which agrees with classical kinetic theory statement. The ratio MFP is only function model at slight flow gradients. However, high gradient surface ...

Abstract The surface reactions of different energetic CHy molecules were studied using classical molecular dynamics. The sticking coefficient and the sputter yield of the different hydrocarbon species were studied for kinetic energies from 5 to 100 eV. Their dependence on the energy of the projectile and the angle of incidence are reported. Additionally, the results are compared to results from...

We apply Kramers theory to investigate the dissociation of multiple bonds under mechanical force and interpret experimental results for the unfolding and refolding force distributions of an RNA hairpin pulled at different loading rates using laser tweezers. We identify two different kinetic regimes depending on the range of forces explored during the unfolding and refolding process. The present...

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...