Article
Chemistry, Physical
Renai Chen, Mohammadhasan Dinpajooh, Abraham Nitzan
Summary: This study presents an atomistic simulation methodology for molecular heat conduction that incorporates quantum statistics and a modified Langevin equation to consider quantum effects. The results show that this quasi-classical method is suitable for the full temperature range and can simulate the effects of anharmonicity and high-frequency modes on heat conduction.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Fluids & Plasmas
Sara Pelargonio, Alessio Zaccone
Summary: We derive the Langevin equation with shear flow and its corresponding fluctuation-dissipation theorems from first principles. By starting from a classical Caldeira-Leggett Hamiltonian and modifying it with a term proportional to the strain-rate tensor, we obtain a generalized Langevin equation for the sheared system. Analytical computation of noise time-correlation functions reveals different regimes based on the intensity of the shear rate. In the limit of extremely weak shear rates compared to the effective vibrational temperature of the bath, the standard, simple, and Markovian form of the Langevin equation with shear flow postulated in the literature is valid. However, for higher shear rates, the (generalized) Langevin equation becomes non-Markovian and nontrivial fluctuation-dissipation theorems are derived.
Article
Chemistry, Multidisciplinary
Menghao Yang, Yifei Mo
Summary: The text discusses the interface issues between Li metal anode and solid electrolyte in solid-state batteries, revealing the harmful effects of the interfacial defect Li layer on battery performance. It also explores how interfaces with good lattice coherence can reduce Li defects and suppress interface failure.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Nanoscience & Nanotechnology
Haikuan Dong, Zheyong Fan, Ping Qian, Yanjing Su
Summary: This study establishes the exact equivalence between equilibrium molecular dynamics (EMD) and nonequilibrium molecular dynamics (NEMD) in thermal conductivity calculations.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Multidisciplinary Sciences
Phillip M. Rauscher, Hans Christian Ottinger, Juan J. de Pablo
Summary: Nonequilibrium interfacial thermodynamics plays a crucial role in biological, physical, and industrial-scale transport processes. In this study, we propose a theory of local equilibrium for multiphase multicomponent interfaces and use molecular dynamics simulations to validate the theory. Our results provide a thermodynamic foundation and computational tools for studying various interfacial transport phenomena.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Zequn Wang, Meng An, Kunliang Zhang, Dongsheng Chen, Xuhui Sun, Xin Wang, Yuejin Yuan, Junwen Shi, Jianchun Wu
Summary: Developing semiconducting materials with suitable band gap for next-generation electronic devices has become a hot research topic. The newly synthesized monolayer carbon boron (C3B) material, with outstanding electronic properties and indirect bandgap, shows promise as an alternative to graphene. This study investigates the thermal conductivity of monolayer C3B and graphene, as well as interfacial phonon transport across heterointerfaces. The reduced thermal conductivity of C3B compared to graphene is attributed to the decreased phonon group velocity and phonon relaxation time caused by the introduction of periodic boron atoms in the C3B sheet. The study also discusses the influences of temperature and strain on the thermal conductivity of C3B, and analyzes the thermal transport across graphene|C3B heterointerfaces at different temperatures. These findings provide insights for understanding the thermal transport properties of two-dimensional materials and have potential implications for the design of thermal management and thermoelectric materials.
SURFACES AND INTERFACES
(2023)
Article
Physics, Multidisciplinary
Tine Curk, Erik Luijten
Summary: Nanoparticles in solution acquire charge through surface groups, requiring the use of charge-regulating boundary conditions for proper description of electrostatic interactions. A hybrid Monte Carlo/molecular dynamics scheme is implemented to dynamically adjust charges of surface groups, qualitatively changing self-assembled structures. The conventional constant-charge approximation may be used under certain conditions, and the interplay between charge regulation and dielectric polarization is clarified.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Fan Ye, Qingchang Liu, Baoxing Xu, Philip X. -L. Feng, Xian Zhang
Summary: Heat dissipation is a major problem in high-performance electronics, especially in emerging nanoelectronic devices. This study reports ultra-high interfacial thermal conductance in encapsulated van der Waals heterostructures, which can significantly enhance thermal transport. The experimental results show that the interfacial thermal conductance between the transition metal dichalcogenides MX2 and hexagonal boron nitride (hBN) reaches 74 +/- 25 MW m(-2) K-1, at least ten times higher than non-encapsulation structures. Molecular dynamics calculations reveal that the full encapsulation by hBN layers is responsible for the high interfacial conductance. This study uncovers new thermal transport mechanisms and provides insights for building hBN-encapsulated nanoelectronic devices with improved thermal management.
Article
Engineering, Electrical & Electronic
Joon Sang Kang, Man Li, Huan Wu, Huuduy Nguyen, Toshihiro Aoki, Yongjie Hu
Summary: Thermal management is crucial in electronic systems, and the integration of novel semiconductor materials like boron arsenide and boron phosphide with other materials such as gallium nitride can significantly improve cooling performance and reduce hot-spot temperatures in high-electron-mobility transistors.
NATURE ELECTRONICS
(2021)
Article
Thermodynamics
Guofu Chen, Baoyi Hu, Zhaoliang Wang, Dawei Tang
Summary: In this study, coupled electron and phonon Monte Carlo simulations were used to investigate the thermal transport mediated by hotspots in GaN transistors. The generation characteristics of hotspots and the distribution of phonon-selective excitation heat were analyzed, and the non-equilibrium effect of different phonon modes was studied. This work not only provides an effective solution for simulating thermal transport in GaN transistors but also enhances the understanding of hotspot energy transport.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2023)
Article
Chemistry, Physical
Alexander N. Morozov, Alexander M. Mebel, Michael Frenklach
Summary: This study investigated the nonequilibrium precursor mediated kinetics of reactions of gaseous molecules at high temperatures. The theoretical analysis focused on the dimerization of midsize polycyclic aromatic hydrocarbons (PAH), which is a crucial step in the formation of carbonaceous particles in terrestrial and extraterrestrial environments. The study revealed the formation mechanism of the nonequilibrium precursor state and its impact on chemical dimerization. This research provides important theoretical insights into solving the puzzle of carbon-particle inception and understanding gas-phase chemical reactions involving large molecules.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Polymer Science
Wenlin Zhang, Lingyi Zou
Summary: Incompatible polymer blends under deep supercooling conditions were investigated using MD simulations to understand crystal nucleation. The presence of slow and incompatible chains can hinder crystal nucleation and growth, while enhanced molecular mobility in weakly segregated blends can lead to faster growth of crystalline order. Strongly segregated blends promote the growth of crystalline order near interfaces between different polymer domains.
Article
Thermodynamics
Feng Liu, Yuan Zhu, Ruoyu Wu, Rui Zou, Shengbing Zhou, Huiming Ning, Ning Hu, Cheng Yan
Summary: This study explored the interfacial thermal energy transport ability of graphene/hexagonal boron nitride heterostructure with different symmetric tilt grain boundaries at the interface using molecular dynamics simulations. The effects of tilt angle and interface atomic connection type on the interfacial thermal conductance were considered. The results showed that the symmetric tilt grain boundaries reduced the interfacial thermal conductance of the heterostructure by decreasing the overlap of in-plane phonon density of states of atoms near the interface. It was also observed that Model II had superior interfacial thermal energy transport ability compared to Model I, with little influence of symmetric tilt grain boundaries on the interfacial thermal conductance at large tilt angles.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Chemistry, Multidisciplinary
Jan-Michael Y. Carrillo, Zhan Chen, Uvinduni I. Premadasa, Christian Steinmetz, E. Bryan Coughlin, Benjamin Doughty, Thomas P. Russell, Bobby G. Sumpter
Summary: By conducting experimental and simulation studies, this research addresses the issues of assembly, reconfiguration, and equilibrium conformation of charged star block copolymers at the oil-water interface, with implications for the development of novel surfactants or amphiphiles.
Article
Multidisciplinary Sciences
Rauoof Wani, Ajaz Mir, Farida Batool, Sanat Tiwari
Summary: Rayleigh-Taylor instability (RTI) in strongly coupled plasmas is studied using two-dimensional molecular dynamics simulations. The growth rate of RTI decreases with increasing coupling strength due to the suppression effect of the caging mechanism. However, the presence of background charges enhances the growth rate of the instability. Additionally, an increase in the Atwood number leads to a stronger growth of the instability.
SCIENTIFIC REPORTS
(2022)
Article
Physics, Applied
Zhi Liang, Pawel Keblinski
APPLIED PHYSICS LETTERS
(2015)
Article
Thermodynamics
Zhi Liang, Thierry Biben, Pawel Keblinski
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2017)
Article
Physics, Applied
Zhi Liang, Ming Hu
JOURNAL OF APPLIED PHYSICS
(2018)
Article
Physics, Applied
Zhi Liang, William Evans, Tapan Desai, Pawel Keblinski
APPLIED PHYSICS LETTERS
(2013)
Article
Materials Science, Multidisciplinary
Zhi Liang, Pawel Keblinski
Article
Physics, Multidisciplinary
Zhi Liang, Kiran Sasikumar, Pawel Keblinski
PHYSICAL REVIEW LETTERS
(2014)
Article
Thermodynamics
Zhi Liang, Anirban Chandra, Eric Bird, Pawel Keblinski
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2020)
Article
Chemistry, Physical
Eric Bird, Jesus Gutierrez Plascencia, Zhi Liang
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Mechanics
Eric Bird, Jun Zhou, Zhi Liang
Article
Physics, Fluids & Plasmas
Eric Bird, Eric Smith, Zhi Liang
Summary: The study investigates the coalescence of nitrogen nanobubbles in water using molecular dynamics simulations and theoretical analysis, showing a consistent relationship between theoretical models and simulation results. The significant Laplace pressure in model nanobubbles results in a diameter ratio of fully merged nanobubbles to daughter nanobubbles of root 2, explaining the discrete distribution of nanobubble sizes in water. Gas expansion and heat transfer lead to temperature fluctuations during coalescence, with the coalescence dynamics being identified as in the crossover regime where viscous stress and inertial stress in the surrounding liquid do not dominate.
PHYSICAL REVIEW FLUIDS
(2021)
Article
Mechanics
Eric Bird, Zhi Liang
Summary: The aggregation of fine or ultrafine particles in liquid due to the nanobubble bridging capillary force is a critical process in many industrial applications. This study uses molecular dynamics simulations to verify the accuracy of a capillary force model in predicting the geometry and force of nanobubble bridges. The results show that the model gives good predictions for both concave and convex bridges.
Article
Thermodynamics
Jesus Gutierrez Plascencia, Eric Bird, Zhi Liang
Summary: The study demonstrates that the temperature jump on the liquid droplet surface is mainly affected by interfacial heat conduction, while the vapor density near the liquid-gas interface is determined by evaporation. The expressions for interfacial thermal and mass transfer resistance can be used to formulate boundary conditions on the droplet surface.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Physics, Fluids & Plasmas
Eric Bird, Zhi Liang
Article
Physics, Fluids & Plasmas
Eric Bird, Zhi Liang
