TY - JOUR
T1 - Using kinetic Monte Carlo simulations to design efficient magnetic nanoparticles for clinical hyperthermia
AU - Papadopoulos, Costas
AU - Kolokithas-Ntoukas, Argiris
AU - Moreno, Roberto
AU - Fuentes, David
AU - Loudos, George
AU - Loukopoulos, Vassilios C.
AU - Kagadis, George C.
N1 - Funding Information:
(c) European Union's Horizon 2020 Research and Innovation Programme under the Marie Skłodowska–Curie Grant agreement No. 872735. The results published in this study reflect only the author's view and the Research Executive Agency (REA) and the European Commission is not responsible for any use that may be made of the information it contains.
Funding Information:
(d) R.M acknowledges the Natural Environment Research Council (Grant No. NE/S011978/1).
Funding Information:
(a) Greece and the European Union (European Social Fund‐ESF) through the Operational Programme “Human Resources Development, Education and Lifelong Learning” in the context of the project “Strengthening Human Resources Research Potential via Doctorate Research” (MIS‐5000432), implemented by the State Scholarships Foundation (ΙΚΥ).
Funding Information:
(b) The European Regional Development Fund (ERDF), Greek General Secretariat for Research and Innovation, Operational Programme “Competitiveness, Entrepreneurship and Innovation” (EPAnEK), under the frame of ERA PerMed (project POPEYE T11EPA4‐00055).
Funding Information:
This research is co-financed by: (a) Greece and the European Union (European Social Fund-ESF) through the Operational Programme “Human Resources Development, Education and Lifelong Learning” in the context of the project “Strengthening Human Resources Research Potential via Doctorate Research” (MIS-5000432), implemented by the State Scholarships Foundation (ΙΚΥ). (b) The European Regional Development Fund (ERDF), Greek General Secretariat for Research and Innovation, Operational Programme “Competitiveness, Entrepreneurship and Innovation” (EPAnEK), under the frame of ERA PerMed (project POPEYE T11EPA4-00055). (c) European Union's Horizon 2020 Research and Innovation Programme under the Marie Skłodowska–Curie Grant agreement No. 872735. The results published in this study reflect only the author's view and the Research Executive Agency (REA) and the European Commission is not responsible for any use that may be made of the information it contains. (d) R.M acknowledges the Natural Environment Research Council (Grant No. NE/S011978/1). The authors thank Editing Services, research Medical Library at MD Anderson Cancer Center for their professional language editing on the manuscript.
Publisher Copyright:
© 2021 American Association of Physicists in Medicine
PY - 2022/1
Y1 - 2022/1
N2 - Purpose: The purpose of this study was to identify the properties of magnetite nanoparticles that deliver optimal heating efficiency, predict the geometrical characteristics to get these target properties, and determine the concentrations of nanoparticles required to optimize thermotherapy. Methods: Kinetic Monte Carlo simulations were employed to identify the properties of magnetic nanoparticles that deliver high Specific Absorption Rate (SAR) values. Optimal volumes were determined for anisotropies ranging between 11 and 40 kJ/m3 under clinically relevant magnetic field conditions. Atomistic spin simulations were employed to determine the aspect ratios of ellipsoidal magnetite nanoparticles that deliver the target properties. A numerical model was developed using the extended cardiac-torso (XCAT) phantom to simulate low-field (4 kA/m) and high-field (18 kA/m) prostate cancer thermotherapy. A stationary optimization study exploiting the Method of Moving Asymptotes (MMA) was carried out to calculate the concentration fields that deliver homogenous temperature distributions within target thermotherapy range constrained by the optimization objective function. A time-dependent study was used to compute the thermal dose of a 30-min session. Results: Prolate ellipsoidal magnetite nanoparticles with a volume of 3922 ± 35 nm3 and aspect ratio of 1.56, which yields an effective anisotropy of 20 kJ/m3, constituted the optimal design at current maximum clinical field properties (H0= 18 kA/m, f = 100 kHz), with SAR = 342.0 ± 2.7 W/g, while nanoparticles with a volume of 4147 ± 36 nm3, aspect ratio of 1.29, and effective anisotropy 11 kJ/m3 were optimal for low-field applications (H0= 4 kA/m, f = 100 kHz), with SAR = 50.2 ± 0.5 W/g. The average concentration of 3.86 ± 0.10 and 0.57 ± 0.01 mg/cm3 at 4 and 18 kA/m, respectively, were sufficient to reach therapeutic temperatures of 42–44°C throughout the prostate volume. The thermal dose delivered during a 30-min session exceeded 5.8 Cumulative Equivalent Minutes at 43°C within 90% of the prostate volume (CEM43T90). Conclusion: The optimal properties and design specifications of magnetite nanoparticles vary with magnetic field properties. Application-specific magnetic nanoparticles or nanoparticles that are optimized at low fields are indicated for optimal thermal dose delivery at low concentrations.
AB - Purpose: The purpose of this study was to identify the properties of magnetite nanoparticles that deliver optimal heating efficiency, predict the geometrical characteristics to get these target properties, and determine the concentrations of nanoparticles required to optimize thermotherapy. Methods: Kinetic Monte Carlo simulations were employed to identify the properties of magnetic nanoparticles that deliver high Specific Absorption Rate (SAR) values. Optimal volumes were determined for anisotropies ranging between 11 and 40 kJ/m3 under clinically relevant magnetic field conditions. Atomistic spin simulations were employed to determine the aspect ratios of ellipsoidal magnetite nanoparticles that deliver the target properties. A numerical model was developed using the extended cardiac-torso (XCAT) phantom to simulate low-field (4 kA/m) and high-field (18 kA/m) prostate cancer thermotherapy. A stationary optimization study exploiting the Method of Moving Asymptotes (MMA) was carried out to calculate the concentration fields that deliver homogenous temperature distributions within target thermotherapy range constrained by the optimization objective function. A time-dependent study was used to compute the thermal dose of a 30-min session. Results: Prolate ellipsoidal magnetite nanoparticles with a volume of 3922 ± 35 nm3 and aspect ratio of 1.56, which yields an effective anisotropy of 20 kJ/m3, constituted the optimal design at current maximum clinical field properties (H0= 18 kA/m, f = 100 kHz), with SAR = 342.0 ± 2.7 W/g, while nanoparticles with a volume of 4147 ± 36 nm3, aspect ratio of 1.29, and effective anisotropy 11 kJ/m3 were optimal for low-field applications (H0= 4 kA/m, f = 100 kHz), with SAR = 50.2 ± 0.5 W/g. The average concentration of 3.86 ± 0.10 and 0.57 ± 0.01 mg/cm3 at 4 and 18 kA/m, respectively, were sufficient to reach therapeutic temperatures of 42–44°C throughout the prostate volume. The thermal dose delivered during a 30-min session exceeded 5.8 Cumulative Equivalent Minutes at 43°C within 90% of the prostate volume (CEM43T90). Conclusion: The optimal properties and design specifications of magnetite nanoparticles vary with magnetic field properties. Application-specific magnetic nanoparticles or nanoparticles that are optimized at low fields are indicated for optimal thermal dose delivery at low concentrations.
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U2 - 10.1002/mp.15317
DO - 10.1002/mp.15317
M3 - Article
C2 - 34724215
AN - SCOPUS:85119601658
SN - 0094-2405
VL - 49
SP - 547
EP - 567
JO - Medical physics
JF - Medical physics
IS - 1
ER -