Article
Chemistry, Physical
Yao-Wen Chang, Yia-Chung Chang
Summary: This work studied trions in two-dimensional space using the variational method, calculating trion energy levels and wavefunctions efficiently and accurately. Results showed that ground-state trions are bound in all parameter ranges, while excited-state trions with finite angular momentum can also be bound in certain scenarios. Additionally, electron-hole exchange interaction was found to significantly impact trion binding energies and the potential existence of stable excited-state trions in transition metal dichalcogenides.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Martin Reinhardt, Helmut Grubmueller
Summary: Gradients in free energies are important in physical and biochemical systems, and predicting free energy differences accurately is crucial. The VI method, which utilizes uncorrelated sampling, provides optimal accuracy and has been implemented into the GROMACS MD software package. A variant of VI that avoids numerical instabilities has also been developed, allowing for the use of non-pairwise potential forms in the literature.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Astronomy & Astrophysics
Konstantin Karchev, Adam Coogan, Christoph Weniger
Summary: Strong-lensing images provide valuable information for understanding dark matter and magnified sources. This paper introduces a new Bayesian strong-lensing image analysis pipeline, utilizing machine learning techniques to improve parameter estimation and uncertainty quantification. The pipeline aims to generate training data for studying dark matter substructure.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Baltzar Stevensson, Mattias Eden
Summary: In molecular dynamics simulations, reweighting is essential for recovering the unbiased system's ensemble averages. We present enhanced reweighting protocols for variational enhanced sampling (VES) simulations, using a recent reweighting method originally introduced in the metadynamics framework. These protocols can be implemented with either independent walkers or cooperative walkers.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Hongrui Tian, Qunchao Fan, Zhixiang Fan, Huidong Li, Jia Fu, Jie Ma, Feng Xie
Summary: In this paper, a variational improved Hulburt-Hirschfelder analytical potential energy function (VIHH APEF) is proposed and tested. The VIHH potential shows good agreement with Rydberg-Klein-Rees (RKR) potential points and outperforms the original Hulburt-Hirschfelder potential, improved Hulburt-Hirschfelder potential, and Morse potential, especially in the dissociation and long-range region. The vibrational energy levels obtained using the VIHH potential also exhibit better agreement with experimental data compared to other potential functions.
Article
Engineering, Multidisciplinary
Woo Kyun Kim, Aditya Kavalur, Stephen M. Whalen, Ellad B. Tadmor
Summary: In this article, a new efficient variant of the hot-QC method is proposed, which employs a free energy minimization method to improve efficiency while maintaining high accuracy.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Daniel S. P. Tanner, Eric Bousquet, Pierre-Eymeric Janolin
Summary: A new method for calculating the electrostrictive properties of materials using density functional theory is proposed in this work. It demonstrates significant advantages of efficiency, robustness, and ease of use compared to current finite-field methodologies for electrostriction calculation. This allows for high throughput theoretical investigation into the electrostrictive properties and microscopic origins of giant electrostriction in materials.
Article
Engineering, Electrical & Electronic
Farzaneh Shojaei, Haidar Samet, Teymoor Ghanbari
Summary: This article discusses two new approaches for reactive power calculation in wind farms, which optimize main parameters using a novel optimization approach to improve response to fast reactive power variations and reduce flicker. The methods are evaluated using a dataset from a wind farm in Iran and compared with other techniques, with real-time implementation assessed using a specific processor.
IEEE TRANSACTIONS ON INSTRUMENTATION AND MEASUREMENT
(2021)
Article
Computer Science, Information Systems
Ambidi Naveena, Maddala Vijaya Lakshmi, Meeniga Vijaya Lakshmi
Summary: This research work presents a novel Buffalo-based Autoencoder Security Framework (BbASF) to enhance the security of mobile communication. The framework is developed in the Orthogonal-Frequency-Division-Multiplexing (OFDM) channel and validated using the DoS-CICIDS dataset. The results show that the proposed method outperforms other models in all performance assessments, effectively predicting malicious behavior and providing reliable communication services.
CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS
(2023)
Article
Physics, Fluids & Plasmas
Martin Reinhardt, Helmut Grubmueller
Summary: The BAR and VI methods are not optimal estimators in all cases and uncertainty estimates are inaccurate for very few sample points. The required number of samples for BAR is related to the overlap of the end states through an inverse power law.
Article
Thermodynamics
Yajie Bai, Jian Hou, Yongge Liu, Dong Zhao, Shaoxian Bing, Wu Xiao, Wei Zhao
Summary: This study focused on optimizing the energy consumption of high water-cut oilfield by establishing an integrated energy consumption calculation model and combining optimization algorithm, which effectively reduced the energy consumption of the oilfield and achieved significant energy savings and consumption reduction.
Article
Chemistry, Multidisciplinary
Liang Chen, Na Wang, Zhifei Zhang, Huifen Yu, Jie Wu, Shiqing Deng, Hui Liu, He Qi, Jun Chen
Summary: This study presents a strategy of constructing local diverse polarization in superparaelectrics to achieve ultrahigh energy storage density and high efficiency. By designing ultrasmall polar nanoregions with local diverse polarization, the heat loss is reduced and the polarization and breakdown electric field are enhanced compared to traditional ceramics with single polarization. These features enable outstanding stability and charge/discharge performance.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Benjamin Pampel, Omar Valsson
Summary: In this study, Daubechies wavelets are implemented as basis functions for VES and their performance is evaluated on various systems. The results show that wavelets outperform other basis functions and metadynamics in terms of performance and convergence behavior, making them a recommended choice for VES.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Environmental Sciences
Sagy Cohen, Brad G. Peter, Arjen Haag, Dinuke Munasinghe, Nishani Moragoda, Anuska Narayanan, Sera May
Summary: This article introduces the characteristics and improvements of the Floodwater Depth Estimation Tool (FwDET). Through optimization analysis and extensive comparison analysis, the sensitivity and optimal parameter settings of FwDET were discovered. The research results are of great reference value for floodwater depth estimation.
Article
Energy & Fuels
Lan Gao, Elyes Nefzaoui, Frederic Marty, Xueyong Wei, Stephane Bastide, Yamin Leprince-Wang, Tarik Bourouina
Summary: This report presents a new class of metamaterials called meta-foams, which are designed for enhanced solar steam generation. The meta-foams are made up of a two-dimensional micro-pore array with precise dimensional control. Two fabrication technologies, plasma etching and 3D printing, were used to demonstrate the efficiency of the meta-foams. Experimental validation showed that the meta-foams achieved an unmatched evaporation rate of 1.34 kg/(h·m(2)) under 1 sun illumination, with a theoretical limit estimated at 1.5 kg/(h·m(2)), corresponding to an 89% conversion efficiency. The proposed model, which considers heat and mass transfer, photothermal conversion, and water phase change, can guide the optimization of meta-foams for various applications like solar heat harvesting and solar water purification.
SOLAR ENERGY MATERIALS AND SOLAR CELLS
(2022)
Review
Chemistry, Physical
Omar Valsson, Pratyush Tiwary, Michele Parrinello
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67
(2016)
Article
Chemistry, Physical
Pablo M. Piaggi, Omar Valsson, Michele Parrinello
FARADAY DISCUSSIONS
(2016)
Article
Chemistry, Physical
Patrick Shaffer, Omar Valsson, Michele Parrinello
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2016)
Article
Chemistry, Physical
James McCarty, Omar Valsson, Michele Parrinello
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2016)
Article
Chemistry, Physical
GiovanniMaria Piccini, James J. McCarty, Omar Valsson, Michele Parrinello
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2017)
Article
Chemistry, Physical
Ferruccio Palazzesi, Omar Valsson, Michele Parrinello
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2017)
Article
Physics, Multidisciplinary
Pablo M. Piaggi, Omar Valsson, Michele Parrinello
PHYSICAL REVIEW LETTERS
(2017)
Article
Multidisciplinary Sciences
Michele Invernizzi, Omar Valsson, Michele Parrinello
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2017)
Article
Chemistry, Physical
Claudio Perego, Omar Valsson, Michele Parrinello
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Yong Wang, Omar Valsson, Pratyush Tiwary, Michele Parrinello, Kresten Lindorff-Larsen
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Jakub Rydzewski, Omar Valsson
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Antarip Halder, Sunil Kumar, Omar Valsson, Govardhan Reddy
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Article
Chemistry, Physical
Jakub Rydzewski, Omar Valsson
Summary: The study introduces a new method called MRSE, which utilizes deep neural networks to learn CVs that map high-dimensional feature space to low-dimensional latent space, making it suitable for enhanced sampling simulations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Chan Liu, Jan Gerit Brandenburg, Omar Valsson, Kurt Kremer, Tristan Bereau