Molecular simulation has become increasingly common as a means to study properties of
pure supercritical fluids (SCFs) as well as their solutions. With the large number of studies …

The terminal structures of cis-1, 4-polyisoprene (PI) chains play a vital role in the excellent
comprehensive performance of Hevea natural rubber (NR) with properties such as high …

A detailed investigation of hydrogen bonding in the pure ionic liquids [C4C1im] Cl and
[C2C1im] Cl has been carried out using primarily molecular dynamics techniques. Analyses …

Hevea natural rubber (NR) consists of 99% cis-polyisoprene with dimethyl allyl-(trans-1, 4-
isoprene) 2 (ω) and α terminal groups. These terminal groups provide excellent mechanical …

Natural rubber (NR), containing nonrubber constituents such as proteins, exhibits
exceptional characteristics including high toughness, tear resistance, and wet skid …

The local hydrogen-bonding structure and dynamics of liquid water have been investigated
using the Car–Parrinello molecular dynamics simulation technique. The radial distribution …

Hydrogen bond (H-bond) dynamics have been investigated for “hot” 1-ethyl-3-
methylimidazolium chloride and “cold” 1-butyl-3-methylimidazolium chloride ionic liquids …

Hydrogen-bonding liquids, typically water and alcohols, are known to form labile structures
(network, chains, etc.); hence, the lifetime of these structures is an important microscopic …

The hydrogen bonding and dynamics in a supercritical mixture of carbon dioxide with
ethanol as a cosolvent (X ethanol∼ 0.1) were investigated using molecular dynamics …

The hydration structure and related dynamics of caffeine diluted in ambient liquid water have
been extensively studied by performing classical molecular dynamics simulations, using our …