Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Dooman, Akbarian"'
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields
Autor:
Adri C. T. van Duin, Jamil Hossain, Songchen Tan, Hongxia Hao, Benjamin Evangelisti, Jason Koski, Xingyi Guan, Katheryn A. Penrod, Hasan Metin Aktulga, Itai Leven, Teresa Head-Gordon, Stan Gerald Moore, Mahbubul Islam, Dooman Akbarian
Publikováno v:
Journal of Chemical Theory and Computation. 17:3237-3251
Reactive force fields provide an affordable model for simulating chemical reactions at a fraction of the cost of quantum mechanical approaches. However, classically accounting for chemical reactivity often comes at the expense of accuracy and transfe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebc72cb3f21b11e8219517e31ec4738b
https://doi.org/10.1021/acs.jctc.1c00118
https://doi.org/10.1021/acs.jctc.1c00118
Publikováno v:
Physical Chemistry Chemical Physics. 23:25056-25062
Barium strontium titanate BaxSr1-xTiO3 (BSTO) has been widely used in nano devices due to its unique ferroelectric properties and can be epitaxially grown on a SrTiO3 (STO) support, with a reduced lattice and thermal mismatch. In this work, we develo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::527b56bb0c86e1fcbff03df6ae1eb78d
https://doi.org/10.1039/d1cp03353k
https://doi.org/10.1039/d1cp03353k
Autor:
Adri C. T. van Duin, Yosyp Schwab, Behzad Damirchi, Clifton H. Bumgardner, Xiaodong Li, Liwen Zhang, Siavash Rajabpour, Jiadeng Zhu, Zan Gao, Dooman Akbarian, Chowdhury Ashraf, James W. Klett, Malgorzata Kowalik
Publikováno v:
Carbon. 159:432-442
We report an ultrafast transformation of poly(p-phenylene-2,6-benzobisoxazole) (PBO) fibers into carbon fibers (CFs) by direct carbonization that eliminates high-cost oxidation in traditional CF conversion. Ultrafast heating and cooling render PBO-de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7507bd695980eba7661c2eeb6bf5037a
https://doi.org/10.1016/j.carbon.2019.12.067
https://doi.org/10.1016/j.carbon.2019.12.067
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(44)
Barium strontium titanate Ba
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::f82d43a987dedf33d1ebc549db83e77e
https://pubmed.ncbi.nlm.nih.gov/34734600
https://pubmed.ncbi.nlm.nih.gov/34734600
Autor:
Renee M. Van Ginhoven, Adri C. T. van Duin, Jason M. Munro, Panchapakesan Ganesh, Dooman Akbarian, Ye Cao, Ismaila Dabo, Dundar E. Yilmaz
Publikováno v:
Physical Chemistry Chemical Physics. 21:18240-18249
Ferroelectric materials such as barium titanate (BaTiO3) have a wide range of applications in nano scale electronic devices due to their outstanding properties. In this study, we developed an easily extendable atomistic ReaxFF reactive force field fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9501d5425d40468289d7dfa185dc4b2c
https://doi.org/10.1039/c9cp02955a
https://doi.org/10.1039/c9cp02955a
Autor:
Kosuke Tsuji, Adri C. T. van Duin, Sun Hwi Bang, Arnaud Ndayishimiye, Dooman Akbarian, Mert Y. Sengul, Clive A. Randall, Zhongming Fan
Publikováno v:
Nano letters. 21(8)
Molten hydroxides, often used for crystal growth and nanoparticle synthesis, have recently been applied for the single step densification of several inorganic materials under moderate uniaxial pressures and 1000 °C below their usual sintering temper
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::033c1d712d4b7581236b0cc461b1b2c3
https://pubmed.ncbi.nlm.nih.gov/33852297
https://pubmed.ncbi.nlm.nih.gov/33852297
Publikováno v:
The Journal of chemical physics. 154(2)
Cross-linked polyethylene (XLPE) has been recognized as an outstanding insulator for high-voltage power cables due to its favorable structural integrity at high temperature, low moisture sensitivity, chemical resistance, and low rates of failure due
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d52db8c95c2f8b5f85784989abdbea9a
https://pubmed.ncbi.nlm.nih.gov/33445883
https://pubmed.ncbi.nlm.nih.gov/33445883
Autor:
Dooman Akbarian, Frédéric A. Perras, Adri C. T. van Duin, Aaron J. Rossini, Scott L. Carnahan, Marek Pruski, Muralikrishna Raju
Publikováno v:
The journal of physical chemistry letters. 11(14)
Theoretical models aimed at describing magic-angle-spinning (MAS) dynamic nuclear polarization (DNP) NMR have great potential in facilitating the in silico design of DNP polarizing agents and formulations. These models must typically face a trade-off
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6dbc4ae68d8b7ca0621a332b0d44654
https://pubmed.ncbi.nlm.nih.gov/32453582
https://pubmed.ncbi.nlm.nih.gov/32453582
Autor:
Dooman Akbarian, Panchapakesan Ganesh, Liam Collins, A. C. T. van Duin, Ho Nyung Lee, Dundar E. Yilmaz, Rama K. Vasudevan, Kyle P. Kelley, Yogesh Sharma
Publikováno v:
Physical Review Materials. 4
We explore the thickness dependence of the converse piezoelectric coefficient (${d}_{33}$) in epitaxial thin films of ${\mathrm{BaTiO}}_{3}$ (BTO) grown on (001) ${\mathrm{SrTiO}}_{3}$ substrates. Piezoresponse force microscope was performed using an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8fba9ecf8169cfb57969265c642eb507
https://doi.org/10.1103/physrevmaterials.4.024407
https://doi.org/10.1103/physrevmaterials.4.024407
Autor:
Maximiliano Aldo Burgess, Adri C. T. van Duin, Katheryn A. Penrod, Ismaila Dabo, Dooman Akbarian, Woodward William H H
Publikováno v:
The Journal of Chemical Physics. 155:214104
Increased electricity usage over the past several decades has accelerated the need for efficient high-voltage power transmission with reliable insulating materials. Cross-linked polyethylene (XLPE) prepared via dicumyl peroxide (DCP) cross-linking ha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07ec35d29aaea22f27e156a4e36cbc74
https://doi.org/10.1063/5.0064705
https://doi.org/10.1063/5.0064705