Multiferroic materials are potential to be applied in novel magnetoelectric devices, for example, highdensity non-volatile storage. Last decades, research on multiferroic materials was focused on threedimensional (3D) materials. However, 3D materials suffer from the dangling bonds and quantum tunneling in the nano-scale thin films. Two-dimensional (2D) materials might provide an elegant solution to these problems, and thus are highly on demand. Using first-principles calculations, we predict ferromagnetism and driven ferroelectricity in the monolayer and even a few-layers of CuCrP2S6.Although the total energy of the ferroelectric phase of monolayer is higher than that of the antiferroelectric phase, the ferroelectric phases can be realized by applying a large electric field. Besides the degrees of freedoms in the common multiferroic materials, the valley degree of freedom is also polarized according to our calculations. The spins, electric dipoles and valleys are coupled with each other as shown in the computational results. In experiment, we observe the out-of-plane ferroelectricity in a few-layer CuCrP2S6 (approximately 13 nm thick) at room temperature. 2D ferromagnetism of fewlayers is inferred from magnetic hysteresis loops of the massively stacked nanosheets at 10 K. The experimental observations support our calculation very well. Our findings may provide a series of 2D materials for further device applications.

Oxygen plays a critical role in determining the initial DNA damages induced by ionizing radiation. It is important to mechanistically model the oxygen effect in the water radiolysis process. However, due to the computational costs from the many body interaction problem, oxygen is often ignored or treated as a constant continuum radiolysis-scavenger background in the simulations using common microscopic Monte Carlo tools. In this work, we reported our recent progress on the modeling of the chemical stage of the water radiolysis with an explicit consideration of the oxygen effect, based upon our initial development of an open-source graphical processing unit (GPU)-based MC simulation tool, gMicroMC. The inclusion of oxygen mainly reduces the yields of e h and H . chemical radicals, turning them into highly toxic O 2 . − and H O 2 . species. To demonstrate the practical value of gMicroMC in large scale simulation problems, we applied the oxygen-simulation-enabled gMicroMC to compute the yields of chemical radicals under a high instantaneous dose rate D ˙ i to study the oxygen depletion hypothesis in FLASH radiotherapy. A decreased oxygen consumption rate (OCR) was found associated with a reduced initial oxygen concentration level due to reduced probabilities of reactions. With respect to dose rate, for the oxygen concentration of 21% and electron energy of 4.5 k e V , OCR remained approximately constant (∼0.22 μ M   G y − 1 ) for D ˙ i ’s of 10 6 , 10 7   G y s − 1 and reduced to 0.19 μ M   G y − 1 at 10 8   G y s − 1 , because the increased dose rate improved the mutual reaction frequencies among radicals, hence reducing their reactions with oxygen. We computed the time evolution of oxygen concentration under the FLASH irradiation setups. At the dose rate of 10 7   G y s − 1 and initial oxygen concentrations from 0.01% to 21%, the oxygen is unlikely to be fully depleted with an accumulative dose of 30 Gy, which is a typical dose used in FLASH experiments. The computational efficiency of gMicroMC when considering oxygen molecules in the chemical stage was evaluated through benchmark work to GEANT4-DNA with simulating an equivalent number of radicals. With an initial oxygen concentration of 3% (∼105 molecules), a speedup factor of 1228 was achieved for gMicroMC on a single GPU card when comparing with GEANT4-DNA on a single CPU.

Purpose: Monte Carlo (MC) simulation of radiation interactions with water medium at physical, physicochemical, and chemical stages, as well as the computation of biologically relevant quantities such as DNA damages, are of critical importance for the understanding of microscopic basis of radiation effects. Due to the large problem size and many-body simulation problem in the chemical stage, existing CPU-based computational packages encounter the problem of low computational efficiency. This paper reports our development on a GPU-based microscopic Monte Carlo simulation tool gMi-croMC using advanced GPU-acceleration techniques. Methods: gMicroMC simulated electron transport in the physical stage using an interaction-by-interaction scheme to calculate the initial events generating radicals in water. After the physicochemical stage, initial positions of all radicals were determined. Simulation of radicals' diffusion and reactions in the chemical stage was achieved using a step-by-step model using GPU-accelerated parallelization together with a GPU-enabled box-sorting algorithm to reduce the computations of searching for interaction pairs and therefore improve efficiency. A multi-scale DNA model of the whole lymphocyte cell nucleus containing~6.2 Gbp of DNA was built. Results: Accuracy of physical stage simulation was demonstrated by computing stopping power and track length. The results agreed with published data and the data produced by GEANT4-DNA (version 10.3.3) simulations with 10 -20% difference in most cases. Difference of yield values of major radiolytic species from GEANT4-DNA results was within 10%. We computed DNA damages caused by monoenergetic 662 keV photons, approximately representing 137 Cs decay. Single-strand break (SSB) and double-strand break (DSB) yields were 196 AE 8 SSB/Gy/Gbp and 7.3 AE 0.7 DSB/Gy/ Gbp, respectively, which agreed with the result of 188 SSB/Gy/Gbp and 8.4 DSB/Gy/Gbp computed by Hsiao et al. Compared to computation using a single CPU, gMicroMC achieved a speedup factor of~540x using an NVidia TITAN Xp GPU card. Conclusions:The achieved accuracy and efficiency demonstrated that gMicroMC can facilitate research on microscopic radiation transport simulation and DNA damage calculation. gMicroMC is an open-source package available to the research community.