Article
Mechanics
Soheli Mukherjee, Raj Kumar Sadhu, Sumedha
Summary: This study used the repulsive Blume-Emery-Griffiths model to calculate the phase diagram in three field spaces, and investigated the properties of critical points and multicritical points under different interaction strengths. The results showed that the phase diagram and critical points exhibit different behaviors under different conditions.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2021)
Article
Polymer Science
Qingshu Dong, Xiangrui Gong, Kangrui Yuan, Ying Jiang, Liangshun Zhang, Weihua Li
Summary: In this study, a data-driven and fully automated inverse design framework was developed to search for desired novel structures self-assembled by ABC type multiblock copolymers by combining Bayesian optimization, fast Fourier transform-assisted 3D convolutional neural network, and self-consistent field theory. Stable phase regions of three exotic target structures were efficiently identified in high-dimensional parameter space. This work advances the new research paradigm of inverse design in the field of block copolymers.
Article
Chemistry, Multidisciplinary
Alessia Villois, Umberto Capasso Palmiero, Prerit Mathur, Gaia Perone, Timo Schneider, Lunna Li, Matteo Salvalaglio, Andrew deMello, Stavros Stavrakis, Paolo Arosio
Summary: This study provides an experimental and theoretical framework to investigate the thermodynamics and kinetics of liquid-liquid phase separation. It leverages droplet microfluidics to accurately measure the volume of the dense phase and predicts and validates kinetic barriers associated with the formation of a dense droplet.
Article
Chemistry, Physical
A. Moradzadeh, N. R. Aluru
Summary: Statistical and deep learning methods are used to study the quasi-universal properties of simple liquids, providing insights into liquid structure and pair potentials. The statistical model explains the similarity in liquid structure with different potential forms, while DeepILST is utilized to parameterize LJ liquids and investigate reproducibility of radial distribution functions for various potentials. The results offer valuable insights into simple liquid universality through statistical and deep learning approaches.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Engineering, Chemical
Sirui Li, Lingfei Xu, Huazhou Li
Summary: The research studied the performance of the four-phase flash calculation algorithm in two different mixture conditions, demonstrating its effectiveness and showing that it can help decrease computational costs.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Samuel Cajahuaringa, Alex Antonelli
Summary: This article presents a guide to computing the phase boundaries of classical systems using the dynamic Clausius-Clapeyron integration (dCCI) method in the LAMMPS code. The advantage of the dCCI method is its ability to provide coexistence curves spanning a wide range of thermodynamic states in relatively short non-equilibrium simulations. The article describes the state-of-the-art non-equilibrium free-energy methods and presents the implementation of the dCCI method in LAMMPS, along with source code, scripts, and auxiliary files. An illustrative example of determining the phase diagram of silicon is provided.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Yan Zhao, Kaiyue Jiang, Can Li, Yufeng Liu, Gucheng Zhu, Michele Pizzochero, Efthimios Kaxiras, Dandan Guan, Yaoyi Li, Hao Zheng, Canhua Liu, Jinfeng Jia, Mingpu Qin, Xiaodong Zhuang, Shiyong Wang
Summary: Individual quantum nanomagnets based on metal-free multi-porphyrin systems have been synthesized. The magnetic coupling between porphyrins was tuned by converting specific porphyrin units to their radical or biradical state. The resulting chains exhibit different magnetic properties, with gap excitation in S = 1/2 antiferromagnets and distinct end states in S = 1 antiferromagnets.
Article
Physics, Multidisciplinary
Hongxiang Zong, Victor Naden Robinson, Andreas Hermann, Long Zhao, Sandro Scandolo, Xiangdong Ding, Graeme J. Ackland
Summary: At high pressures, alkali metals undergo a liquid-liquid transition, with the higher-pressure state being an electride liquid characterized by localized anionic behavior of electrons. This transition results in anomalous changes in thermodynamic properties, stemming from significant alterations in local electronic and ionic structures. The research resolves the mystery of how a high-pressure liquid phase can be denser than a closely-packed solid, and has implications for understanding high-pressure thermodynamic properties of alkali metal liquids.
Article
Chemistry, Physical
Yong-Seok Choi, Hyun-Min Lee, Joo-Yeon Moon, David O. Scanlon, Jae-Chul Lee
Summary: This study presents a solution for enhancing the initial Coulombic efficiency of SnS2 anode materials in Na-ion batteries by modulating the solvation tendency of electrolyte solvents. By correlating solvent properties with first-cycle reversibility, this research offers insights for designing high-energy-density anodes based on various sodium storage mechanisms.
ENERGY STORAGE MATERIALS
(2023)
Article
Quantum Science & Technology
Sven Bachmann, Wojciech De Roeck, Brecht Donvil, Martin Fraas
Summary: This article explores the relationship between the gapped ground state of a quantum spin system and spatial relaxation, assuming the ground state is frustration-free and invertible. By studying open boundary conditions, the stretched exponential decay phenomenon is proved.
Article
Astronomy & Astrophysics
Yiming Ding, Xiaopeng Cui, Yu Shi
Summary: This study presents a quantum algorithm for digital quantum simulation of the Z(2) gauge-Higgs model and obtained crucial results through a classical demonstration on a GPU simulator.
Article
Chemistry, Medicinal
Jaime Carracedo-Cosme, Carlos Romero-Muniz, Pablo Pou, Ruben Perez
Summary: This paper introduces the QUAM-AFM data set, the largest simulated AFM image data set to date, which is designed for chemical identification in organic chemistry. It includes 3D image stacks of 685,513 molecules, along with various data and a searchable graphical user interface.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Multidisciplinary Sciences
Yong-Hui Song, Jing Ge, Li-Bo Mao, Kun-Hua Wang, Xiao-Lin Tai, Qian Zhang, Le Tang, Jing-Ming Hao, Ji-Song Yao, Jing-Jing Wang, Tao Ma, Jun-Nan Yang, Yi-Feng Lan, Xue-Chen Ru, Li-Zhe Feng, Guozhen Zhang, Yue Lin, Qun Zhang, Hong-Bin Yao
Summary: Solution-processable all-inorganic CsPbI3-xBrx perovskite is a promising material for pure red light-emitting diodes. However, defects in the perovskite significantly reduce device efficiency and stability. In this study, Ruddlesden-Popper planar defects inside the CsPbI3-xBrx perovskite film were identified as the primary form of defects, caused by inhomogeneous halogen ion distribution and lattice strain. A stepwise metastable phase crystallization strategy was developed to minimize the lattice strain, resulting in defect-free CsPbI(3-x)Brx films with improved radiative recombination, narrower emission band, and enhanced spectral stability. By using these high-quality films, spectrally stable pure red perovskite light-emitting diodes were fabricated, achieving an external quantum efficiency of 17.8% and a brightness of 9000 candela meter(-2) with color coordinates required by Rec. 2020.
Article
Chemistry, Physical
Yangyang Wan, Fernando Ramirez, Xu Zhang, Thuc-Quyen Nguyen, Guillermo C. Bazan, Gang Lu
Summary: This study utilized machine learning and high-throughput calculations to predict the properties of CPEs and identified key structural features crucial to their properties, which could accelerate the application of CPEs in optoelectronics and photocatalysis.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Physics, Multidisciplinary
Rati Ray Banik, Swarup Ghosh, Joydeep Chowdhury
Summary: This paper explores the pressure induced structural phase transitions and modulations of optical properties of lanthanum nitride (LaN) for the first time using first-principle density functional theory and Born-Oppenheimer on the fly molecular dynamics calculations. The crystal structures, Gibbs free energies, and phonon dispersion spectra of different phases of LaN under ambient and external pressures are investigated. The study also analyzes the electronic band structures and optoelectronic properties of the systems. The potential applications of this research include futuristic designs of improved functionalized systems and the development of pressure sensors, dissipationless transistors, and optoelectronic devices.