Hydrogen-bond relaxation dynamics: resolving mysteries of water ice
We present recent progress in understanding the anomalous behavior of water ice under
mechanical compression, thermal excitation, and molecular undercoordination (with fewer …
mechanical compression, thermal excitation, and molecular undercoordination (with fewer …
Cononsolvency of poly-N-isopropyl acrylamide (PNIPAM): Microgels versus linear chains and macrogels
C Scherzinger, A Schwarz, A Bardow… - Current opinion in …, 2014 - Elsevier
Poly-N-isopropyl acryl amide (PNIPAM) is swollen in both pure water and pure methanol but
collapses in mixtures of these solvents. In this review, this cononsolvency of PNIPAM in …
collapses in mixtures of these solvents. In this review, this cononsolvency of PNIPAM in …
Effects of stereochemistry and copolymerization on the LCST of PNIPAm
Poly (N-isopropylacrylamide)(PNIPAm) is a smart polymer that presents a lower critical
transition temperature (LCST) of 305 K. Interestingly, this transition point falls within the …
transition temperature (LCST) of 305 K. Interestingly, this transition point falls within the …
Coil–Globule Transition Thermodynamics of Poly(N-isopropylacrylamide)
Thermosensitive polymers such as poly (N-isopropylacrylamide)(PNIPAM) undergo a phase
transition in aqueous solution from a random-coil structural ensemble to a globule structural …
transition in aqueous solution from a random-coil structural ensemble to a globule structural …
Molecular dynamics study of the LCST transition in aqueous poly (Nn-propylacrylamide)
The breadth of technological applications of smart polymers relies on the possibility of tuning
their molecular structure to respond to external stimuli. In this context, N-substituted …
their molecular structure to respond to external stimuli. In this context, N-substituted …
Hydrophobic Collapse Initiates the Poly(N-isopropylacrylamide) Volume Phase Transition Reaction Coordinate
The best-known examples of smart, responsive hydrogels derive from poly (N-
isopropylacrylamide)(PNIPAM) cross-linked polymer networks. These hydrogels undergo …
isopropylacrylamide)(PNIPAM) cross-linked polymer networks. These hydrogels undergo …
Water ordering controls the dynamic equilibrium of micelle–fibre formation in self-assembly of peptide amphiphiles
Understanding the role of water in governing the kinetics of the self-assembly processes of
amphiphilic peptides remains elusive. Here, we use a multistage atomistic-coarse-grained …
amphiphilic peptides remains elusive. Here, we use a multistage atomistic-coarse-grained …
Unraveling the conformations of backbone and side chains in thermosensitive bottlebrush polymers
This contribution reports the molecular-level conformations of the backbone and side chains
of thermosensitive bottlebrush polymers (BBPs) of poly (N-isopropylacrylamide)(PNIPAM) in …
of thermosensitive bottlebrush polymers (BBPs) of poly (N-isopropylacrylamide)(PNIPAM) in …
Machine-learning enabled new insights into the coil-to-globule transition of thermosensitive polymers using a coarse-grained model
We present a computational framework that integrates coarse-grained (CG) molecular
dynamics (MD) simulations and a data-driven machine-learning (ML) method to gain …
dynamics (MD) simulations and a data-driven machine-learning (ML) method to gain …
Manipulating the Thermal Conductivity of the Graphene/Poly (vinyl alcohol) Composite via Surface Functionalization: A Multiscale Simulation
S Yang, W Zhang, R Ma, H Li, Y Lu, X Zhao, L Zhang… - Langmuir, 2023 - ACS Publications
The reverse non-equilibrium molecular dynamics simulation is used to investigate the
influence of functional groups (FGs) on the thermal conductivity of a graphene/poly (vinyl …
influence of functional groups (FGs) on the thermal conductivity of a graphene/poly (vinyl …