相关论文: Digitalization of Free-Radical Polymerization
We use molecular dynamics simulations to unravel the physics underpinning the light-induced density changes caused by the dynamic trans-cis-trans isomerization cycles of azo-mesogens embedded in a liquid crystal polymer network, an…
The polymerization dynamics of double-stranded polymers, such as actin filaments, is investigated theoretically using simple chemical kinetic models that explicitly take into account some microscopic details of the polymer structure and the…
Vitrimers, an important subset of dynamically crosslinked polymer networks, have many technological applications for their excellent properties, and the ability to be re-processed through plastic flow above the so-called vitrification…
Classical Molecular Dynamics (MD) simulations provide insight on the properties of many soft-matter systems. In some situations it is interesting to model the creation of chemical bonds, a process that is not part of the MD framework. In…
Monolayer fullerene (C$_{60}$) networks combine molecular-level rigidity with crystalline connectivity, offering a promising platform for numerous applications. In this Feature article, we review the physical and chemical properties of…
The emergent photoactive materials through photochemistry make it possible to directly convert photon energy to mechanical work. There is much recent work in developing appropriate materials and a promising new system is semi-crystalline…
The emission of the hard photon by the initial state is considered. The nucleon polarization and the differential cross sections for some experimental conditions have been calculated. The case of the emission of the collinear (with respect…
We derive stationary measures for certain zero-temperature random polymer models, which we believe are new in the case of the zero-temperature limit of the beta random polymer (that has been called the river delta model). To do this, we…
Photopolymerization processes are exploited in light exposure-based 3D printing technologies, where either a focused laser beam or a patterned light sheet allows layers of a UV curable, liquid pre-polymer to be solidified. Here we focus on…
Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing the time evolution of every atom in the system. We introduce Poly- merModeler, a…
The translocation of a macromolecule through a nanometer-sized pore is an interesting process with important applications in the development of biosensors for single--molecule analysis and in drug delivery and gene therapy. We have carried…
Hyper-polarization of nuclear spins is crucial for advancing nuclear magnetic resonance (NMR) and quantum information technologies, as nuclear spins typically exhibit extremely low polarization at room temperature due to their small…
The current paper opens a series of papers that are aimed at the determination of barriers that govern the covalent coupling between partners of C60-based composites consisting of two or more fullerenes C60 (C60 dimer and oligomers) (Part…
We theoretically investigate the dynamical stability of one-dimensional fullerene polymers by computing the phonon dispersion relations within the atomistic approach. We find that only seven models among 54 models proposed previously [J.…
Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…
Natural supports of information are given by random copolymers such as DNA or RNA where information is coded in the sequence of covalent bonds. At the molecular scale, the stochastic growth of a single copolymer with or without a template…
Dynamical nuclear polarisation (DNP) is an important technique that uses polarisation transfer from electron to nuclear spins to achieve nuclear hyperpolarisation. As the electron spin of the nitrogen vacancy (NV) centres in diamond can be…
In a recent experiment by Eichmann et al., polarization-sensitive measurements of the fluorescence from two four-level ions driven by a linearly polarized laser were made. Depending on the polarization chosen, different degrees of…
We investigate the potential of numerical algorithms to decipher the kinetic parameters involved in multi-step chemical reactions. To this end we study a dimerization kinetics of protein as a model system. We follow the dimerization…
We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C$_{60}$ fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on…