Related papers: A temperature-dependent implicit-solvent model of …
A polyatomic ideal gas with weak interaction between the translational and internal modes is considered. For the purpose of describing the behavior of such a gas, a Boltzmann equation is proposed in the form that the collision integral is a…
1,2-Ethanediol, 1,2-propanediol and their aqueous solutions are widely used as heat transfer fluids. Their thermal conductivity is a vital physical property, yet there are only few reports in literature. In this paper, thermal conductivity…
The hydration thermodynamics of the GXG tripeptide relative to the reference GGG is often used to define the conditional hydration contribution of X. This quantity or the hydration thermodynamics of a small molecule analog of the side-chain…
Recent studies on the solvation of atomistic and nanoscale solutes indicate that a strong coupling exists between the hydrophobic, dispersion, and electrostatic contributions to the solvation free energy, a facet not considered in current…
We develop a new 3+1 dimensional Monte Carlo cascade solving the kinetic on-shell Boltzmann equations for partons including the inelastic gg <-> ggg pQCD processes. The back reaction channel is treated -- for the first time -- fully…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
Polyamide 6,6 (PA66) is a key engineering polymer, whose unique mechanical properties arise from strong interchain hydrogen bonding. However, its hygroscopic nature makes it highly sensitive to water uptake, which markedly alters its…
The theory for the non-isothermal rheology of polymer fluids proposed in [14] used several approximations including the so-called linear gradient approximations for the temperature field and Brownian forces. While it had the significant…
Computer simulations were used to study the gel transition occurring in colloidal systems with short range attractions. A colloid-polymer mixture was modelled and the results were compared with mode coupling theory expectations and with the…
The glass transition temperature and its connection to statistical properties of confined and free-standing polymer films of varying thickness containing unentangled to highly entangled bead-spring chains are studied by molecular dynamics…
Based on the earlier obtained equations of state for the ternary systems H2O-CO2-CaCl2 and H2O-CO2-NaCl, an equation of state for the four-component fluid system H2O-CO2-NaCl-CaCl2 is derived in terms of the Gibbs excess free energy. A…
We present extensive \emph{ab initio} path integral Monte Carlo (PIMC) results for the dynamic properties of the finite temperature uniform electron gas (UEG) over a broad range of densities, $2\leq r_s\leq300$. We demonstrate that the…
In a recent publication [S. Groth \textit{et al.}, PRB (2016)], we have shown that the combination of two novel complementary quantum Monte Carlo approaches, namely configuration path integral Monte Carlo (CPIMC) [T. Schoof \textit{et al.},…
We critically discuss and review the general ideas behind single- and multi-site coarse-grained (CG) models as applied to macromolecular solutions in the dilute and semi-dilute regime. We first consider single-site models with zero-density…
Motivated by the deficiencies of the previous MARTINI models of poly(ethylene oxide) (PEO), we present a new model featuring a high degree of transferability. The model is parametrized on (a) a set of 8 free energies of transfer of…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
We sketch the major steps in a functional integral derivation of a new set of Stochastic Gross-Pitaevsky equations (GPE) for a Bose-Einstein condensate (BEC) confined to a trap at zero temperature with the averaged effects of non-condensate…
According to extensive experimental findings, the Ginzburg temperature $t_{G}$ for ionic fluids differs substantially from that of nonionic fluids [Schr\"oer W., Weig\"{a}rtner H. 2004 {\it Pure Appl. Chem.} {\bf 76} 19]. A theoretical…
A simple expression for the composition dependence of the Flory-Huggins interaction parameter of polymer/solvent systems reported earlier is used to model the demixing of polymer solutions into two liquid phases. To this end the system…
We present a new multi-fluid, multi-temperature plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (non-linear, implicit) scheme for collisional low-temperature plasma. The particle transport is described using the…