Related papers: SAMPLE: Surface structure search enabled by coarse…
Structural quantities such as order parameters and correlation functions are often employed to gain insight into the physical behavior and properties of condensed matter systems. While standard quantities for characterizing structure exist,…
Multiscale phenomena which include several processes occuring simultaneously at different length scales and exchanging energy with each other, are widespread in magnetism. These phenomena often govern the magnetization reversal dynamics,…
Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
We propose a new approach for the modeling large datasets of nonstationary spatial processes that combines a latent low rank process and a sparse covariance model. The low rank component coefficients are endowed with a flexible graphical…
We discuss the reliability of integral-equation methods based on several commonly used closure relations in determining the phase diagram of coarse-grained models of soft-matter systems characterized by mutually interacting soft and…
Multi-component polymer systems are important for the development of new materials because of their ability to phase-separate or self-assemble into nano-structures. The Single-Chain-in-Mean-Field (SCMF) algorithm in conjunction with a soft,…
The structural phase behavior of polymer brushes, single-component linear homopolymers grafted onto a planar substrate, is studied using the molecular Monte Carlo method in 3 dimensions. When simulation parameters of the system are set in…
Polymorphism offers rich and virtually unexplored space for discovering novel functional materials. To harness this potential approaches capable of both exploring the space of polymorphs and assessing their realizability are needed. One…
Recent advances in Foundation Models for Materials Science are poised to revolutionize the discovery, manufacture, and design of novel materials with tailored properties and responses. Although great strides have been made, successes have…
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is…
Multiscale molecular modeling is widely applied in scientific research of molecular properties over large time and length scales. Two specific challenges are commonly present in multiscale modeling, provided that information between the…
We present a field theory to describe the composition of a surface spontaneously exchanging matter with its bulk environment. By only assuming matter conservation in the system, we show with extensive numerical simulations that, depending…
Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…
After a decade of extensive study of the sparse representation synthesis model, we can safely say that this is a mature and stable field, with clear theoretical foundations, and appealing applications. Alongside this approach, there is an…
Nanoalloys (or alloy nanoparticles) are an important class of materials that are promising for their functional properties. However, designing synthesis protocols to control their structure and chemical ordering is rather challenging. Part…
Recent efforts of multimodal Transformers have improved Visually Rich Document Understanding (VrDU) tasks via incorporating visual and textual information. However, existing approaches mainly focus on fine-grained elements such as words and…
We describe a simple coarse-grained model which is suited to study lipid layers and their phase transitions. Lipids are modeled by short semiflexible chains of beads with a solvophilic head and a solvophobic tail component. They are forced…
We consider a mixture of one neutral and two oppositely charged types of molecules confined to a surface. Using analytical techniques and molecular dynamics simulations, we construct the phase diagram of the system and exhibit the…
The rich polymorphism exhibited by inorganic/organic interfaces is a major challenge for materials design. In this work we present a method to efficiently explore the potential energy surface and predict the formation energies of polymorphs…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…