Ionic transport coefficients for dense plasmas have been numerically computed using an effective Boltzmann approach. We have developed a simplified effective potential approach that yields accurate fits for all of the relevant cross sections and collision integrals. Our results have been validated with molecular-dynamics simulations for self-diffusion, interdiffusion, viscosity, and thermal conductivity. Molecular dynamics has also been used to examine the underlying assumptions of the Boltzmann approach through a categorization of behaviors of the velocity autocorrelation function in the Yukawa phase diagram. Using a velocity-dependent screening model, we examine the role of dynamical screening in transport. Implications of these results for Coulomb logarithm approaches are discussed.

In a non-ideal classical Coulomb one-component plasma (OCP) all thermodynamic properties are known to depend only on a single parameter -the coupling parameter Γ. In contrast, if the pair interaction is screened by background charges (Yukawa OCP) the thermodynamic state depends, in addition, on the range of the interaction via the screening parameter κ. How to determine in this case an effective coupling parameter has been a matter of intensive debate. Here we propose a consistent approach for defining and measuring the coupling strength in Coulomb and Yukawa OCPs based on a fundamental structural quantity, the radial pair distribution function (RPDF). The RPDF is often accessible in experiments by direct observation or indirectly through the static structure factor. Alternatively, it is directly computed in theoretical models or simulations. Our approach is based on the observation that the build-up of correlation from a weakly coupled system proceeds in two steps: First, a monotonically increasing volume around each particle becomes devoid of other particles (correlation hole), and second (upon further increase of the coupling), a shell structure emerges around each particle giving rise to growing peaks of the RPDF. Using molecular dynamics simulation, we present a systematic study for the dependence of these features of the RPDF on Γ and κ and derive a simple expression for the effective coupling parameter.

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RAS is a signaling protein associated with the cell membrane that is mutated in up to 30% of human cancers. RAS signaling has been proposed to be regulated by dynamic heterogeneity of the cell membrane. Investigating such a mechanism requires near-atomistic detail at macroscopic temporal and spatial scales, which is not possible with conventional computational or experimental techniques. We demonstrate here a multiscale simulation infrastructure that uses machine learning to create a scale-bridging ensemble of over 100,000 simulations of active wild-type KRAS on a complex, asymmetric membrane. Initialized and validated with experimental data (including a new structure of active wild-type KRAS), these simulations represent a substantial advance in the ability to characterize RAS-membrane biology. We report distinctive patterns of local lipid composition that correlate with interfacially promiscuous RAS multimerization. These lipid fingerprints are coupled to RAS dynamics, predicted to influence effector binding, and therefore may be a mechanism for regulating cell signaling cascades.

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Electron screening of ions is among the most fundamental properties of plasmas, determining the effective ionic interactions that impact all properties of a plasma. With the development of new experimental facilities that probe high-energy-density physics regimes ranging from warm dense matter to hot dense matter, a unified framework for describing dense plasma screening has become essential. Such a unified framework is presented here based on finite-temperature orbital-free density functional theory, including gradient corrections and exchange-correlation effects. We find a new analytic pair potential for the ion-ion interaction that incorporates moderate electronic coupling, quantum degeneracy, gradient corrections to the free energy, and finite temperatures. This potential can be used in large-scale "classical" molecular dynamics simulations, as well as in simpler theoretical models (e.g., integral equations and Monte Carlo), with no additional computational complexity. The new potential theoretically connects limits of Debye-Hückel-Yukawa, Lindhard, Thomas-Fermi, and Bohmian quantum hydrodynamics descriptions. Based on this new potential, we predict ionic static structure factors that can be validated using x-ray Thomson scattering data.

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