Article
Chemistry, Physical
Zhuoling Jiang, Kah-Meng Yam, Na Guo, Lishu Zhang, Lei Shen, Chun Zhang
Summary: By using the newly proposed steady-state DFT method, it was discovered that there exists a novel non-equilibrium effect in silane junctions, which can quickly drive thiol-terminated silanes from equilibrium to non-equilibrium states, overturning the previous standard DFT method.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Physical
Liwei Zhang, Berk Onat, Genevieve Dusson, Adam McSloy, G. Anand, Reinhard J. Maurer, Christoph Ortner, James R. Kermode
Summary: This proposal introduces a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation using ab initio data. The scheme utilizes an extension to the atomic cluster expansion descriptor to generate analytical linear models that accurately predict electronic structures.
NPJ COMPUTATIONAL MATERIALS
(2022)
Review
Chemistry, Physical
Xiaonan Kan, Chenyu Wu, Liping Wen, Lei Jiang
Summary: This review summarizes the basic fabrication principles, functional materials, and diverse applications of both biological and artificial nanochannels. It also discusses the theoretical insights into transport mechanisms and structure-function relationships, as well as the potential improvement through computer-guided strategy in designing more efficient devices. Furthermore, it states the remaining challenges and perspectives for developments in this inspiring research field.
Article
Materials Science, Multidisciplinary
Andrea Cepellotti, Boris Kozinsky
Summary: This study introduces a new first principles electronic transport model that includes contributions from interband coupling and off-diagonal components, aiming to explain electronic transport behavior in narrow gap semiconductors. Experimental results show that interband tunneling dominates the electron transport dynamics at low doping concentrations.
MATERIALS TODAY PHYSICS
(2021)
Article
Chemistry, Physical
Cesare Malosso, Linfeng Zhang, Roberto Car, Stefano Baroni, Davide Tisi
Summary: In this study, the viscosity of liquid water at near-ambient conditions is investigated using equilibrium ab initio molecular dynamics simulations based on density-functional theory. The simulations are enhanced with deep-neural-network potentials to achieve acceptable statistical accuracy. The results show good agreement with experiments when crucial aspects of statistical data analysis are carefully considered.
NPJ COMPUTATIONAL MATERIALS
(2022)
Review
Chemistry, Multidisciplinary
Franois Mouvet, Justin Villard, Viacheslav Bolnykh, Ursula Rothlisberger
Summary: This article introduces three methods to improve the efficiency of FPMD simulations, including an efficient implementation of FPMD-QM/MM simulations, specially devised multiple-time-step algorithms, and machine learning models. These methods significantly speed up FPMD simulations while preserving real-time dynamics and accuracy.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Multidisciplinary Sciences
Venkat Kapil, Christoph Schran, Andrea Zen, Ji Chen, Chris J. Pickard, Angelos Michaelides
Summary: Water confined in nanoscale cavities exhibits unique properties and presents promising applications in nanofluidics, electrolyte materials, and water desalination. However, challenges in experimentally characterizing nanoscale water and the high cost of simulations have hindered the molecular-level understanding necessary for controlling water behavior.
Article
Meteorology & Atmospheric Sciences
Shivam Singh, Manish Kumar Goyal
Summary: Atmospheric rivers (ARs) are regions of high moisture content that transport a significant amount of water vapor in mid-latitude regions. A study has proposed the use of a data-driven method, incorporating a deep learning architecture (Autoencoder), to model the dynamics of ARs. The findings show that the proposed Autoencoder accurately captures the dynamics of ARs, which can improve forecasting and reduce the risk of flood damage in AR-prone regions.
ATMOSPHERIC RESEARCH
(2023)
Article
Geochemistry & Geophysics
Luis E. Gonzalez, David J. Gonzalez
Summary: We studied the evolution of liquid Fe's structural and dynamic properties under different pressures using ab-initio molecular dynamics technique. The calculated static structure matches well with experimental data, indicating the presence of a local icosahedral short-range order in the liquid. The dynamic structure reveals two modes for all pressures, which can be related to the double-peak structure in the Fourier spectra of velocity autocorrelation functions. Our findings also show the existence of transverse acoustic excitation modes and changes in the electronic density of states with increasing pressure. Transport coefficients like self-diffusion, shear viscosity, and adiabatic sound velocity are compared with experimental data.
JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH
(2023)
Article
Materials Science, Multidisciplinary
Aurash Karimi, Michael Auinger
Summary: This study systematically investigates the diffusion of nitrogen in Ferrite and Austenite using a robust multiscale model combining Density Functional Theory and Kinetic Monte Carlo. Quantitative predictions are made for nitrogen diffusion in vacancy-rich iron crystals, providing valuable insights for nitriding manufacturers. The enhanced diffusion models may play a crucial role in improving existing processes and avoiding common manufacturing problems.
Article
Meteorology & Atmospheric Sciences
Giulia Mengoli, Anna Agusti-Panareda, Souhail Boussetta, Sandy P. Harrison, Carlo Trotta, I. Colin Prentice
Summary: Vegetation plays a crucial role in regulating land-atmosphere, water, and energy exchanges. However, existing land-surface models often assume that photosynthetic responses to the environment can be equated with fast responses observed in laboratory settings, neglecting the acclimation process. In this study, a new approach is proposed by adopting the P model to explicitly separate the fast and slow photosynthetic responses and predict the acclimation of photosynthetic parameters on a weekly to monthly timescale. The results show that the new model can accurately simulate gross primary production and outperform the operational LSM in climate models, offering potential applications in weather, climate, and carbon-cycle modeling.
JOURNAL OF ADVANCES IN MODELING EARTH SYSTEMS
(2022)
Article
Physics, Multidisciplinary
Terumasa Tadano, Wissam A. Saidi
Summary: Understanding and predicting lattice dynamics in strongly anharmonic crystals is a longstanding challenge in condensed matter physics. In this study, a first-principles method is proposed to accurately predict the phonon spectrum with strong anharmonic broadening. The proposed method incorporates frequency renormalization effects by the bubble self-energy within the quasiparticle approximation. The results show that this method can accurately predict the phase transition temperature and phonon linewidth in anharmonic crystals.
PHYSICAL REVIEW LETTERS
(2022)
Review
Chemistry, Physical
M. Vasanthapandiyan, Shagun Singh, Fernanda Bononi, Oliviero Andreussi, Naiwrit Karmodak
Summary: The computational modeling of electrochemical interfaces and their applications in electrocatalysis has received great attention, but accurate atomistic descriptions at the electrode/electrolyte interfaces are still challenging. This review presents an overview of different computational models developed over the years to study the thermodynamics and kinetics of electrochemical reactions in the presence of an electrified catalyst surface. Various continuum solvation approaches and thermodynamic and kinetic modeling methods are discussed, along with their applications and the incorporation of machine learning models.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Tim Diederichs, Katya Ahmad, Jonathan R. Burns, Quoc Hung Nguyen, Zuzanna S. Siwy, Marc Tornow, Peter Coveney, Robert Tampe, Stefan Howorka
Summary: Synthetic nanopores made from DNA can replicate biological processes of transporting molecular cargo across lipid bilayers. Through experiments and computer simulations, the transport principles of organic molecules through DNA nanopores have been revealed, showing high structural homogeneity and potential for tailored transport selectivity for various biotechnological applications. The findings highlight the impact of cargo charge and size, pore sterics and electrostatics, and lipid bilayer composition on the transport kinetics within the nanopores.
Article
Chemistry, Physical
Stephen E. Weitzner, Tuan Anh Pham, Christine A. Orme, S. Roger Qiu, Brandon C. Wood
Summary: Ion (de)hydration is a key step in interfacial processes, and predicting its kinetics remains challenging. Static proxies like hydration energy and valence are useful but cannot fully capture the dynamic softness of the hydration shell. Dynamic descriptors are essential for correctly describing ion transfer processes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Physics, Applied
Tithimanan Srimongkon, Marius Buerkle, Akira Nakamura, Toshiharu Enomae, Hirobumi Ushijima, Nobuko Fukuda
JAPANESE JOURNAL OF APPLIED PHYSICS
(2017)
Article
Chemistry, Multidisciplinary
Marius Burkle, Yoshihiro Asai
Article
Chemistry, Physical
Yueqi Li, Marius Buerkle, Guangfeng Li, Ali Rostamian, Hui Wang, Zixiao Wang, David R. Bowler, Tsuyoshi Miyazaki, Limin Xiang, Yoshihiro Asai, Gang Zhou, Nongjian Tao
Correction
Chemistry, Physical
Yueqi Li, Marius Buerkle, Guangfeng Li, Ali Rostamian, Hui Wang, Zixiao Wang, David R. Bowler, Tsuyoshi Miyazaki, Limin Xiang, Yoshihiro Asai, Gang Zhou, Nongjian Tao
Article
Chemistry, Physical
Atta Ul Haq, Marius Buerkle, Sadegh Askari, Conor Rocks, Chengsheng Ni, Vladimir Svrcek, Paul Maguire, John T. S. Irvine, Davide Mariotti
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Multidisciplinary
Marius Burkle, Mickael Lozac'h, Calum McDonald, Manuel Macias-Montero, Bruno Alessi, Davide Mariotti, Vladimir Svrcek
ADVANCED FUNCTIONAL MATERIALS
(2020)
Article
Chemistry, Multidisciplinary
Risa Fukuzumi, Marius Buerkle, Yu Li, Satoshi Kaneko, Peihui Li, Shuji Kobayashi, Shintaro Fujii, Manabu Kiguchi, Hisao Nakamura, Kazuhito Tsukagoshi, Tomoaki Nishino
Summary: Water splitting is crucial for converting light energy into storable hydrogen energy, and Cu-based materials have drawn attention as environmentally friendly catalysts. Single-molecule junctions are attractive structures for developing water-splitting reactions, showing the potential of Cu-based materials for photocatalysis.
Article
Chemistry, Physical
Slavia Deeksha Dsouza, Marius Buerkle, Paul Brunet, Chiranjeevi Maddi, Dilli Babu Padmanaban, Alessio Morelli, Amir Farokh Payam, Paul Maguire, Davide Mariotti, Vladimir Svrcek
Summary: Nitrogen-doped carbon quantum dots are synthesized by a one-step atmospheric pressure microplasma process. The study reveals that nitrogen doping and functionalization of surface states with nitrogen and oxygen groups give rise to a hybrid structure responsible for high quantum yield luminescence. The role of surface functional groups dominates over quantum confinement in determining the optical properties of the carbon quantum dots.
Article
Multidisciplinary Sciences
Bhupesh Bishnoi, Marius Buerkle, Hisao Nakamura
Summary: In this study, we simulated distorted graphene sheets to investigate their non-idealities and variations. We found that surface corrugation increases the distribution variation of electronic and hole density in the devices, leading to the formation of electron-hole charge puddles in the sheet.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Multidisciplinary
Marius Burkle, Mickael Lozac'h, Calum McDonald, Davide Mariotti, Koji Matsubara, Vladimir Svrcek
ADVANCED FUNCTIONAL MATERIALS
(2017)