Smart responsive polymers: Fundamentals and design principles
D Mukherji, CM Marques… - Annual Review of …, 2020 - annualreviews.org
In this review, we summarize recent theoretical and computational developments in the field
of smart responsive materials, together with complementary experimental data. A material is …
of smart responsive materials, together with complementary experimental data. A material is …
Research progress of the ion activity coefficient of polyelectrolytes: A review
Polyelectrolyte has wide applications in biomedicine, agriculture and soft robotics. However,
it is among one of the least understood physical systems because of the complex interplay of …
it is among one of the least understood physical systems because of the complex interplay of …
Molecular view into the cyclodextrin cavity: Structure and hydration
We find, through atomistic molecular dynamics simulation of native cyclodextrins (CDs) in
water, that although the outer surface of a CD appears like a truncated cone, the inner cavity …
water, that although the outer surface of a CD appears like a truncated cone, the inner cavity …
Understanding and modeling polymers: The challenge of multiple scales
F Schmid - ACS Polymers Au, 2022 - ACS Publications
Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …
macromolecule involves a multitude of scales, and cooperative processes in polymer …
Unraveling the influence of osmolytes on water hydrogen-bond network: From local structure to graph theory analysis
Water structure in aqueous osmolyte solutions, deduced from the slight alteration in the
water–water radial distribution function, the decrease in water–water hydrogen bonding, and …
water–water radial distribution function, the decrease in water–water hydrogen bonding, and …
From adaptive resolution to molecular dynamics of open systems
We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on
discussing its basic principles and presenting its current numerical and theoretical …
discussing its basic principles and presenting its current numerical and theoretical …
Atomistic model of an oxide film in contact with a liquid metal coolant: defects concentrations and chemical potentials of dissolved Fe–O
The paper considers a prototype atomistic model of an oxide film with a wüstite structure in
contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of …
contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of …
Computational methods and theory for ion channel research
Ion channels are fundamental biological devices that act as gates in order to ensure
selective ion transport across cellular membranes; their operation constitutes the molecular …
selective ion transport across cellular membranes; their operation constitutes the molecular …
Fluctuations, finite-size effects and the thermodynamic limit in computer simulations: Revisiting the spatial block analysis method
The spatial block analysis (SBA) method has been introduced to efficiently extrapolate
thermodynamic quantities from finite-size computer simulations of a large variety of physical …
thermodynamic quantities from finite-size computer simulations of a large variety of physical …
Bridge functions of classical one-component plasmas
F Lucco Castello, P Tolias - Physical Review E, 2022 - APS
In a recent paper, Lucco Castello et al.[arXiv: 2107.03537] performed systematic extractions
of classical one-component plasma bridge functions from molecular dynamics simulations …
of classical one-component plasma bridge functions from molecular dynamics simulations …