Article
Materials Science, Multidisciplinary
Chao Zhang, Nikolay Prokof'ev, Boris Svistunov
Summary: The study shows that PSSH polarons based on different types of displacement-modulated hopping exhibit distinct properties as the coupling strength increases, with one type exhibiting a diverging effective mass at the critical point and decreasing anisotropically with increasing coupling, while the other type keeps the ground-state momentum at zero and the effective mass monotonously increasing with coupling.
Article
Materials Science, Multidisciplinary
Matthew R. Carbone, David R. Reichman, John Sous
Summary: The study generalizes the family of approximate momentum average methods to formulate an efficient algorithm for computing the Green's function of particles dressed by bosons, demonstrating superior performance and potential for extension to different physical scenarios. The approach is successfully applied to several important models in solids and molecular complexes, showcasing its ability to provide exact numerical results in extreme adiabatic limits.
Article
Chemistry, Multidisciplinary
Georg Daniel Foerster, Vladimir Pimonov, Huy-Nam Tran, Said Tahir, Vincent Jourdain, Christophe Bichara
Summary: Recent measurements of individual carbon nanotubes' growth kinetics have shown abrupt changes in growth rate while maintaining the same crystal structure. These stochastic switches challenge the possibility of chirality selection based on growth kinetics. Through computer simulations and a simple model, it has been shown that these switches are caused by tilts of the growing nanotube edge between two main orientations, close-armchair or close-zigzag, leading to different growth mechanisms. The observed rate ratio around 1.7 is a result of averaging the number of growth sites and edge configurations in each orientation. These findings provide insights into nanotube growth based on classical crystal growth theory and offer potential ways to control nanotube edge dynamics for producing arrays of long, structurally selected nanotubes.
Article
Materials Science, Multidisciplinary
Paul Eymeoud, Fabienne Ribeiro, Remy Besson, Guy Treglia
Summary: A detailed methodology for addressing the local concentration dependency of pairwise interactions in Ising-based Monte-Carlo is presented, using the example of interstitial ordering processes in zirconium hydrides. The approach leads to the construction of a phase diagram for hydrogen-vacancy ordering on the interstitial tetrahedral sublattice of face-centered cubic Zr-H.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Margaret Rosenberg, Sofia Kantorovich
Summary: In recent years, there has been increased interest in magnetic nanoparticles with non-spherical shapes due to their tunable properties. However, most of the existing theories and models focus on spherical particles, and little research has been done on non-spherical particles. This paper explores the microstructure and magnetic susceptibility of anisometric dipolar magnetic nanoplatelets and finds significant differences compared to spherical particles. By providing explanations and predictions, this research aims to facilitate the use of magnetic nanoplatelet suspensions in various applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Radiology, Nuclear Medicine & Medical Imaging
Martin P. P. Martinov, Elizabeth M. M. Fletcher, Rowan M. M. Thomson
Summary: This study used multiscale Monte Carlo simulations to evaluate variations in cytoplasm and nucleus dose enhancement factors over tumor volumes. The results showed that cell/nucleus size, gold particle distribution, gold concentration, and cell position in the tumor all had significant effects on the dose. This highlights the importance of choosing the proper computational model and accounting for intrinsic variations in cell/nucleus size and gold concentration when simulating gold nanoparticle dose-enhanced radiation therapy.
Article
Radiology, Nuclear Medicine & Medical Imaging
Martin P. Martinov, Elizabeth M. Fletcher, Rowan M. Thomson
Summary: This study investigates the dose-enhancement effect of gold nanoparticles in radiotherapy using Monte Carlo simulations. The results show that the arrangement of gold nanoparticles, gold concentration, and photon energy significantly affect the dose enhancement factors at the nucleus and cytoplasm levels.
Article
Chemistry, Physical
Ming Gao, Dadong Wen, Guoqin Cao, Yuwen Zhang, Yonghe Deng, Junhua Hu
Summary: This study investigates the diffusion and growth of adsorbed atoms on the surface of nanoparticles, using AgNi nanoparticles as an example, and reveals the physical causes of the growth results from the perspective of surface diffusion.
APPLIED SURFACE SCIENCE
(2023)
Article
Engineering, Electrical & Electronic
Natalia Seoane, Karol Kalna, Xavier Cartoixa, Antonio Garcia-Loureiro
Summary: In this study, three silicon nanowire field effect transistors were simulated using hierarchical multilevel quantum and semiclassical models, and verified against experimental characteristics. The research demonstrates the significant impact of accurate parameterization of band structure and quantum confinement on the computed characteristics of nanoscaled devices.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2022)
Article
Nanoscience & Nanotechnology
Evangelos Aslanidis, Evangelos Skotadis, Dimitris Tsoukalas
Summary: In this study, a Monte-Carlo tool is introduced to simulate platinum nanoparticle based strain-sensors on flexible substrates. The tool allows for adjusting NP surface coverage, calculating conductive paths, and representing the system with an equivalent circuit using a Laplacian matrix for effective resistance calculation. The software is capable of predicting strain-sensitivity, making it a powerful computational tool for design optimization, with potential applications in other flexible electronic materials.
Article
Chemistry, Multidisciplinary
Ziwan Xu, Kaiyuan Ni, Jianming Mao, Taokun Luo, Wenbin Lin
Summary: The study conducted Monte Carlo simulations to compare radiosensitization effects of nanoscale metal-organic frameworks (nMOFs) with solid nanoparticles (NPs) under X-ray excitation. The results showed that lattices formed by nanoscale secondary building units (SBUs) outperformed solid NPs in enhancing scatterings of photons and electrons within the lattices, regardless of radiation sources or particle sizes. Optimum dose enhancement was achieved by tuning SBU size and inter-SBU distance.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
Xiao Kong, Jianing Zhuang, Liyan Zhu, Feng Ding
Summary: This study presents a low computational cost large-scale kinetic Monte Carlo (KMC) algorithm to simulate the evolution of graphene islands during growth and etching processes, providing new insights and data for understanding the growth and etching of graphene.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Hengjun Zhou, Chenyu Liu, Simiao Yu, Farishta Shafiq, Weihong Qiao
Summary: This study prepared thioether-bridged polymer-drug conjugates based on hyaluronic acid to address the poor water solubility of paclitaxel. The conjugates showed good biocompatibility and a particular release kinetic at the tumor microenvironment. The nanoparticles exhibited enhanced solubility of paclitaxel and demonstrated effective inhibition of cancer cells with no toxicity to normal cells.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Physics, Multidisciplinary
Minghui Hu, Youjin Deng, Jian-Ping Lv
Summary: The concept of logarithmic universality presents a new model for describing critical phenomena, characterized by distinct features from the standard scenario. Monte Carlo simulations on the three-dimensional XY model provide strong evidence for the emergence of logarithmic universality. Discussions on finite-size scaling and critical exponent offer a new perspective on understanding critical universality.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Multidisciplinary
Timothy Foldes, Antony Lesage, Maria Barbi
Summary: This study reexamines the coil-globule transition of a polymer from a spectral perspective, introducing a new possibility and reintroducing overlooked mature spectral methods. This method not only allows for the determination of the polymer state without information about polymer length or interaction strength, but also proposes an experimental implementation.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Applied
Y. Oumellal, Y. Magnin, A. Martinez de Yuso, J. M. Aguiar Hualde, H. Amara, V. Paul-Boncour, C. Matei Ghimbeu, A. Malouche, C. Bichara, R. Pellenq, C. Zlotea
JOURNAL OF APPLIED PHYSICS
(2017)
Review
Chemistry, Multidisciplinary
Hakim Amara, Christophe Bichara
TOPICS IN CURRENT CHEMISTRY
(2017)
Article
Chemistry, Multidisciplinary
Maoshuai He, Yann Magnin, Hua Jiang, Hakim Amara, Esko I. Kauppinen, Annick Loiseau, Christophe Bichara
Article
Physics, Multidisciplinary
Adrian Chmielewski, Jaysen Nelayah, Hakim Amara, Jerome Creuze, Damien Alloyeau, Guillaume Wang, Christian Ricolleau
PHYSICAL REVIEW LETTERS
(2018)
Article
Materials Science, Multidisciplinary
Fulvio Paleari, Thomas Galvani, Hakim Amara, Francois Ducastelle, Alejandro Molina-Sanchez, Ludger Wirtz
Article
Multidisciplinary Sciences
Yann Magnin, Hakim Amara, Francois Ducastelle, Annick Loiseau, Christophe Bichara
Article
Chemistry, Physical
Y. Magnin, E. Villermaux, H. Amara, C. Bichara, R. J. M. Pellenq
Article
Chemistry, Multidisciplinary
Salome Forel, Alice Castan, Hakim Amara, Ileana Florea, Frederic Fossard, Laure Catala, Christophe Bichara, Talal Mallah, Vincent Huc, Annick Loiseau, Costel-Sorin Cojocaru
Article
Materials Science, Multidisciplinary
Lorenzo Sponza, Hakim Amara, Claudio Attaccalite, Sylvain Latil, Thomas Galvani, Fulvio Paleari, Ludger Wirtz, Francois Ducastelle
Article
Materials Science, Multidisciplinary
Rafael Martinez-Gordillo, Celine Varvenne, Hakim Amara, Christophe Bichara
Article
Materials Science, Multidisciplinary
Lorenzo Sponza, Hakim Amara, Francois Ducastelle, Annick Loiseau, Claudio Attaccalite
Article
Chemistry, Physical
Juan-Manuel Aguiar-Hualde, Yann Magnin, Hakim Amara, Christophe Bichara
Article
Chemistry, Multidisciplinary
Ahmed Ghedjatti, Yann Magnin, Frederic Fossard, Guillaume Wang, Hakim Amara, Emmanuel Flahaut, Jean-Sebastien Lauret, Annick Loiseau
Article
Chemistry, Physical
Maoshuai He, Yann Magnin, Hakim Amara, Hua Jiang, Hongzhi Cui, Frederic Fossard, Alice Castan, Esko Kauppinen, Annick Loiseau, Christophe Bichara
Article
Materials Science, Multidisciplinary
Claudio Attaccalite, Myrta Gruning, Hakim Amara, Sylvain Lati, Francois Ducastelle