Modeling of phase transitions and surface tensions of n-alkanes with consideration of chain conformation

Linear and Cyclic Alkanes at Aqueous Interfaces: Effect of Molecular Topology.

Alkane molecules on water interfaces are known to preferentially align parallel to the interface. However, this trend has not been examined in a way that directly connects interfacial ordering with free energy profiles, particularly in distinguishing the role of carbon number from that of molecular topology in accessin...

Structure and Volumetric Properties of Aqueous 1,4-Dioxane Solutions: Molecular Dynamics Simulation

Using molecular dynamics simulations, we investigate structural changes in aqueous 1,4-dioxane solutions over the entire concentration range. It is representative of polyesters, whose aqueous solutions exhibit specific structural features related to their aprotic nature and molecular structure. When constructing the...

Changes in the structural and dynamical properties in glass transition and related processes of poly(vinyl alcohol) analyzed by molecular dynamics simulations.

Elucidating how structural and dynamical properties of a polymer chain are varied in a glass transition process is crucial for deepening our understanding of its real nature. Here, an analysis on this point has been conducted for poly(vinyl alcohol) based on molecular dynamics simulations. It is shown that the temperat...

Confined thin films of linear and branched alkanes

State-Resolved Integral of First-Passage Times for Multi-Site Polymer Adsorption

Understanding the interfacial structure of multi-site polymer adsorption is critical for the rational design of functional nanomaterials. However, the distribution of chains attached via one, two, or more anchor points has remained inaccessible to experiments and conventional simulations. Experiments typically measure...

Structure, Dynamics, Interaction Energies, and Liquid/Vapor Equilibria in Dialkylcarbonates.

We discuss a systematic investigation into the liquid/vapor equilibria and interfacial properties of a homologous series of dialkyl carbonates (DACs), specifically dimethyl carbonate (D1C), diethyl carbonate (D2C), dipropyl carbonate (D3C), and dibutyl carbonate (D4C), using classical molecular dynamics simulations (CM...