We recently developed the Image-Charge Solvation Model(ICSM),which is an explicit/implicit hybrid model to accurately account for long-range electrostatic forces in molecular dynamics simulations[Lin et al.,J.Chem.Phy...We recently developed the Image-Charge Solvation Model(ICSM),which is an explicit/implicit hybrid model to accurately account for long-range electrostatic forces in molecular dynamics simulations[Lin et al.,J.Chem.Phys.,131,154103,2009].The ICSM has a productive spherical volume within the simulation cell for which key physical properties of bulk water are reproduced,such as density,radial distribution function,diffusion constants and dielectric properties.Although the reaction field(RF)is essential,it typically accounts for less than 2% of the total electrostatic force on a water molecule.This observation motivates investigating further the role of the RF within the ICSM.In this report we focus on distributions of forces and torques on water molecules as a function of distance from the origin and make extensive tests over a range of model parameters where Coulomb forces are decomposed into direct interactions from waters modeled explicitly and the RF.Molecular torques due to the RF typically account for 20% of the total torque,revealing why the RF plays an important role in the dielectric properties of simulated water.Moreover,it becomes clear that the buffer layer in the ICSM is essential to mitigate artifacts caused by the discontinuous change in dielectric constants at the explicit/implicit interface.展开更多
Cancer is the second-leading cause of death in the United State and surgery remains the primary treatment for most solid mass tumors. However, accurately identifying tumor margins in real-time remains a challenge. In ...Cancer is the second-leading cause of death in the United State and surgery remains the primary treatment for most solid mass tumors. However, accurately identifying tumor margins in real-time remains a challenge. In this study, the design and testing of hyperspectral imaging (HSI) system based on a single-pixel camera engine is discussed. The primary advantage of a single pixel architecture over traditional scanning HSI techniques is its high sensitivity and potential to function at low light levels. The objective for the imaging system described here is to detect changes in the reflectance spectra of tissue and to use these differences to delineate tumor margins. This paper presents the results of a 19-patient pilot study that assesses the ability of the HSI system to use reflectance imaging to delineate adenocarcinoma tumor margins in human pancreatic tissue imaged<em> ex vivo</em>. Pancreatic tissue excised during pancreatectomy was imaged immediately after being sent to the pathology lab. A pathologist sectioned the tissue and placed samples into standard tissue embedding cassettes. These tissue samples were then imaged using the HSI system. After imaging, the samples were returned to the pathologist for processing and analysis. The HSI was later compared to the histological analysis. The spectral angle mapping (SAM) and support vector machine (SVM) algorithms were used to classify pixels in the HSI images as healthy or unhealthy in order to delineate margins. Good agreement between margins determined via HSI (using both SAM and SVM) and histology/white light imaging was found.展开更多
This paper introduces a three dielectric layer hybrid solvation model for treating electrostatic interactions of biomolecules in solvents using the PoissonBoltzmann equation.In this model,an interior spherical cavity ...This paper introduces a three dielectric layer hybrid solvation model for treating electrostatic interactions of biomolecules in solvents using the PoissonBoltzmann equation.In this model,an interior spherical cavity will contain the solute and some explicit solvent molecules,and an intermediate buffer layer and an exterior layer contain the bulk solvent.A special dielectric permittivity profile is used to achieve a continuous dielectric transition from the interior cavity to the exterior layer.The selection of this special profile using a harmonic interpolation allows an analytical solution of the model by generalizing the classical Kirkwood series expansion.Discrete image charges are used to speed up calculations for the electrostatic potential within the interior and buffer layer regions.Semi-analytical and least squares methods are used to construct an accurate discrete image approximation for the reaction field due to solvent with or without salt effects.In particular,the image charges obtained by the least squares method provide accurate approximations to the reaction field independent of the ionic concentration of the solvent.Numerical results are presented to validate the accuracy and effectiveness of the image charge methods.展开更多
This special issue is dedicated to the emerging field of non-Hermitian photonics of complex media, with emphasis on PT-symmetric optical structures. In particular, the papers highlight the variety of applications bein...This special issue is dedicated to the emerging field of non-Hermitian photonics of complex media, with emphasis on PT-symmetric optical structures. In particular, the papers highlight the variety of applications being considered and the ways in which non-Hermitian optics can improve their performance.展开更多
Resonant light pressure effects can open new degrees of freedom in optical manipulation with microparticles,but they have been traditionally considered as relatively subtle effects.Using a simplified two-dimensional m...Resonant light pressure effects can open new degrees of freedom in optical manipulation with microparticles,but they have been traditionally considered as relatively subtle effects.Using a simplified two-dimensional model of surface electromagnetic waves evanescently coupled to whispering gallery modes(WGMs)in transparent circular cavities,we show that under resonant conditions the peaks of the optical forces can approach theoretical limits imposed by the momentum conservation law on totally absorbing particles.Experimentally,we proved the existence of strong peaks of the optical forces by studying the optical propulsion of dielectric microspheres along tapered microfibers.We observed giant optical propelling velocities,0.45 mm s21 for some of the 15-20 mm polystyrene microspheres in water for guided powers limited at,43 mW.Such velocities exceed previous observations by more than an order of magnitude,thereby providing evidence for the strongly enhanced resonant optical forces.We analyzed the statistical properties of the velocity distribution function measured for slightly disordered(,1%size variations)ensembles of microspheres with mean diameters varying from 3 to 20 mm.These results demonstrate a principal possibility of optical sorting of microspheres with the positions of WGM resonances overlapped at the wavelength of the laser source.They can be used as building blocks of the lossless coupled resonator optical waveguides and various integrated optoelectronics devices.展开更多
Electron Raman scattering(ERS) is investigated in a CdS cylindrical quantum dot(QD).The differential cross section is calculated as a function of the scattering frequency and the size of the QD.Single parabolic co...Electron Raman scattering(ERS) is investigated in a CdS cylindrical quantum dot(QD).The differential cross section is calculated as a function of the scattering frequency and the size of the QD.Single parabolic conduction and valence bands are assumed,and singularities in the spectrum are found and interpreted.The selection rules for the processes are also studied.The ERS studied here can be used to provide direct information about the electron band structure of these systems.展开更多
基金supported by the National Institutes of Health grants R01 GM083600 and S10 SRR026514.
文摘We recently developed the Image-Charge Solvation Model(ICSM),which is an explicit/implicit hybrid model to accurately account for long-range electrostatic forces in molecular dynamics simulations[Lin et al.,J.Chem.Phys.,131,154103,2009].The ICSM has a productive spherical volume within the simulation cell for which key physical properties of bulk water are reproduced,such as density,radial distribution function,diffusion constants and dielectric properties.Although the reaction field(RF)is essential,it typically accounts for less than 2% of the total electrostatic force on a water molecule.This observation motivates investigating further the role of the RF within the ICSM.In this report we focus on distributions of forces and torques on water molecules as a function of distance from the origin and make extensive tests over a range of model parameters where Coulomb forces are decomposed into direct interactions from waters modeled explicitly and the RF.Molecular torques due to the RF typically account for 20% of the total torque,revealing why the RF plays an important role in the dielectric properties of simulated water.Moreover,it becomes clear that the buffer layer in the ICSM is essential to mitigate artifacts caused by the discontinuous change in dielectric constants at the explicit/implicit interface.
文摘Cancer is the second-leading cause of death in the United State and surgery remains the primary treatment for most solid mass tumors. However, accurately identifying tumor margins in real-time remains a challenge. In this study, the design and testing of hyperspectral imaging (HSI) system based on a single-pixel camera engine is discussed. The primary advantage of a single pixel architecture over traditional scanning HSI techniques is its high sensitivity and potential to function at low light levels. The objective for the imaging system described here is to detect changes in the reflectance spectra of tissue and to use these differences to delineate tumor margins. This paper presents the results of a 19-patient pilot study that assesses the ability of the HSI system to use reflectance imaging to delineate adenocarcinoma tumor margins in human pancreatic tissue imaged<em> ex vivo</em>. Pancreatic tissue excised during pancreatectomy was imaged immediately after being sent to the pathology lab. A pathologist sectioned the tissue and placed samples into standard tissue embedding cassettes. These tissue samples were then imaged using the HSI system. After imaging, the samples were returned to the pathologist for processing and analysis. The HSI was later compared to the histological analysis. The spectral angle mapping (SAM) and support vector machine (SVM) algorithms were used to classify pixels in the HSI images as healthy or unhealthy in order to delineate margins. Good agreement between margins determined via HSI (using both SAM and SVM) and histology/white light imaging was found.
基金The authors would like to thank the financial support provided by the National Institutes of Health(Grant No.1R01GM083600-02)Z.Xu is also partially supported by the Charlotte Research Institute through a Duke Postdoctoral FellowshipW.Cai and Z.Xu are also partially supported by the Department of Energy(Grant No.DEFG0205ER25678).
文摘This paper introduces a three dielectric layer hybrid solvation model for treating electrostatic interactions of biomolecules in solvents using the PoissonBoltzmann equation.In this model,an interior spherical cavity will contain the solute and some explicit solvent molecules,and an intermediate buffer layer and an exterior layer contain the bulk solvent.A special dielectric permittivity profile is used to achieve a continuous dielectric transition from the interior cavity to the exterior layer.The selection of this special profile using a harmonic interpolation allows an analytical solution of the model by generalizing the classical Kirkwood series expansion.Discrete image charges are used to speed up calculations for the electrostatic potential within the interior and buffer layer regions.Semi-analytical and least squares methods are used to construct an accurate discrete image approximation for the reaction field due to solvent with or without salt effects.In particular,the image charges obtained by the least squares method provide accurate approximations to the reaction field independent of the ionic concentration of the solvent.Numerical results are presented to validate the accuracy and effectiveness of the image charge methods.
文摘This special issue is dedicated to the emerging field of non-Hermitian photonics of complex media, with emphasis on PT-symmetric optical structures. In particular, the papers highlight the variety of applications being considered and the ways in which non-Hermitian optics can improve their performance.
基金The authors thank Ilya Vitebskiy,Vassilios Kovanis and Nicholaos Limberopoulos for stimulating discussions.YL,OVS and VNA gratefully acknowledge support for our work from the US Army Research Office(ARO)under grant W911NF-09-1-0450 and DURIP W911NF-11-1-0406 and W911NF-12-1-0538(John T Prater)from the National Science Foundation(NSF)under grant ECCS-0824067+1 种基金AVM gratefully acknowledges a partial support from the Ministry of Education and Science of the Russian Federation through agreement no.14.B37.21.0892.DCER gratefully acknowledge a partial support from the EU FP7 program through FAST-DOT project(contract no.224338).
文摘Resonant light pressure effects can open new degrees of freedom in optical manipulation with microparticles,but they have been traditionally considered as relatively subtle effects.Using a simplified two-dimensional model of surface electromagnetic waves evanescently coupled to whispering gallery modes(WGMs)in transparent circular cavities,we show that under resonant conditions the peaks of the optical forces can approach theoretical limits imposed by the momentum conservation law on totally absorbing particles.Experimentally,we proved the existence of strong peaks of the optical forces by studying the optical propulsion of dielectric microspheres along tapered microfibers.We observed giant optical propelling velocities,0.45 mm s21 for some of the 15-20 mm polystyrene microspheres in water for guided powers limited at,43 mW.Such velocities exceed previous observations by more than an order of magnitude,thereby providing evidence for the strongly enhanced resonant optical forces.We analyzed the statistical properties of the velocity distribution function measured for slightly disordered(,1%size variations)ensembles of microspheres with mean diameters varying from 3 to 20 mm.These results demonstrate a principal possibility of optical sorting of microspheres with the positions of WGM resonances overlapped at the wavelength of the laser source.They can be used as building blocks of the lossless coupled resonator optical waveguides and various integrated optoelectronics devices.
文摘Electron Raman scattering(ERS) is investigated in a CdS cylindrical quantum dot(QD).The differential cross section is calculated as a function of the scattering frequency and the size of the QD.Single parabolic conduction and valence bands are assumed,and singularities in the spectrum are found and interpreted.The selection rules for the processes are also studied.The ERS studied here can be used to provide direct information about the electron band structure of these systems.