Related papers: Computational framework for polymer synthesis to s…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of…
There has been rapidly growing demand of polymeric materials coming from different aspects of modern life because of the highly diverse physical and chemical properties of polymers. Polymer informatics is an interdisciplinary research field…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
The paper presents an innovative methodology based on the use of a new predictive algorithm created by the researchers capable of obtaining the elastic modulus of a plastic material manufactured with MEX and its mechanical behaviour in the…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…
Polymer informatics tools have been recently gaining ground to efficiently and effectively develop, design, and discover new polymers that meet specific application needs. So far, however, these data-driven efforts have largely focused on…
Polymerization is a fundamental chemical process enabling large-scale production of material components across modern industries. By transforming a monomer mixture into a cross-linked polymer network, polymerization induces changes in…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
We present a novel approach to design durable and chemically recyclable ring-opening polymerization (ROP) class polymers. This approach employs digital reactions using virtual forward synthesis (VFS) to generate over 7 million ROP polymers…
Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD) modeling is especially important for establishing accurate…
Data driven materials discovery and optimization requires databases that are error free and experimentally verified. Performing material measurements are time-consuming and often restricted by the fact that material sample preparations are…
Computational screening has become a powerful complement to experimental efforts in the discovery of high-performance photovoltaic (PV) materials. Most workflows rely on density functional theory (DFT) to estimate electronic and optical…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Designing composite materials as per the application requirements is fundamentally a challenging and time consuming task. Here we report the development of a deep neural network based computational framework capable of solving the forward…
Polymer packaging plays a crucial role in food preservation but poses major challenges in recycling and environmental persistence. To address the need for sustainable, high-performance alternatives, we employed a polymer informatics…