Molecular Dynamics, Diffusion Coefficients and Activation Energy of the Electrolyte (Anode) in Lithium (Li and Li+), Sodium (Na and Na+) and Potassium (K and K+)

This work is a simulation modelling with the LAMMPS calculation code of an electrode based on alkali metals (lithium, sodium and potassium) using the MEAM potential. For different multiplicities, two models were studied;with and without gap. In this work, we present the structural, physical and chemical properties of the lithium, sodium and potassium electrodes. For the structural properties, the cohesive energy and the mesh parameters were calculated, revealing that, whatever the chemical element selected, the compact hexagonal hcp structure is the most stable, followed by the face-centred cubic CFC structure, and finally the BCC structure. The most stable structure is lithium, with a cohesion energy of -6570 eV, and the lowest bcc-hcp transition energy of -0.553 eV/atom, followed by sodium. For physical properties, kinetic and potential energies were calculated for each of the sectioned chemical elements, with lithium achieving the highest value. Finally, for the chemical properties, we studied the diffusion coefficient and the activation energy. Only potassium followed an opposite order to the other two, with the quantities with lacunae being greater than those without lacunae, whatever the multiplicity. The order of magnitude of the diffusion coefficients is given by the relationship DLi > DNa > Dk for the multiplicity 6*6*6, while for the activation energy the order is reversed.

Molecular Dynamics, Physical Properties, Diffusion Coefficients and Activation Energy of the Lithium Oxide (Li-O) and Sodium Oxide (Na-O) Electrolyte (Cathode)

This work is a simulation model with the LAMMPS calculation code of an electrode based on alkali metal oxides (lithium, sodium and potassium) using the Lennard Jones potential. For a multiplicity of 8*8*8, we studied a gap-free model using molecular dynamics. Physical quantities such as volume and pressure of the Na-O and Li-O systems exhibit similar behaviors around the thermodynamic ensembles NPT and NVE. However, for the Na2O system, at a minimum temperature value, we observe a range of total energy values;in contrast, for the Li2O system, a minimum energy corresponds to a range of temperatures. Finally, for physicochemical properties, we studied the diffusion coefficient and activation energy of lithium and potassium oxides around their melting temperatures. The order of magnitude of the diffusion coefficients is given by the relation Dli-O >DNa-O for the multiplicity 8*8*8, while for the activation energy, the order is well reversed EaNa-O > EaLi-O.

Identification of the Diffusion Coefficients of Pollutants ( N O 3 - and Mn2+) through the Walls of Concrete Tank and Vulnerability of the Stored Water Quality

The populations of urban centers in Congo-Brazzaville have decided to develop various methods of water storage (concrete or masonry underground tanks) for domestic use, due to shortages in the distribution of water through the public network. However, questions remain as to the physico-chemical quality of the water stored in these tanks, when these structures are built in wet and relatively polluted areas. This paper presents a model of pollutant diffusion through the cementitious matrix (concrete) of tank walls simulated at a buried reservoir. The results of the experimental and numerical simulations show that certain concrete parameters, such as porosity, permeability and diffusivity, have a significant influence on the transfer of pollutants through the concrete walls, thus altering the physico-chemical quality of the stored water. The numerical models (1D) used to predict pollutant transfer and the quality of the stored water are consistent with those of the optimal control for identifying the diffusion coefficient. Major ion concentrations appear to be correlated with system porosity and diffusion coefficient. Nevertheless, the identification of the diffusion coefficient from the optimal control method, based on an explicit numerical resolution of a finite volume PDE for the approximation of the experiment, is not consistent with that of the optimal control method.

Effect of Size and Initial Water Content on the Effective Diffusion Coefficient during Convective Drying of Sweet Potato Cut into Cubic and Cylindrical Shapes

In this article, we investigated the influence of size and initial water content on the effective diffusion coefficient of sweet potatoes samples cut into cubic and cylindrical shapes. The sizes of the cubic samples are 0.5, 1, 1.5, 1.75, 2, 2.5 and 3 cm edge with a respective initial water content of 2.7, 3.76, 3.48, 2.68, 3.28, 2.17 and 2.29 kg/kgms. For cylindrical samples, the radius is set at 0.5 cm and sample heights are 1, 1.5, 2, 2.5, 3, 3.5 and 4 cm with respective water contents of 2.2, 3.19, 2.85, 2.1, 2.17, 2.39 and 2.03 kg/kgms. The effective diffusion coefficients of cubic samples are of the order of 10−10 and 10−9 m2∙s−1 grew with sample edge. As for the cylindrical samples, the effective diffusion coefficients were of the order of 10−9 m2∙s−1 and there was no linear correlation between cylinder height and their effective diffusion coefficient. As for the examination of the initial water content on the effective diffusion coefficient, it turned out that the initial water content had no influence on the effective diffusion coefficient of the sweet potato samples.

Determination of Natural Logarithm of Diffusion Coefficient and Activation Energy of Thin Layer Drying Process of Ginger Rhizome Slices

This study is an extension of the previous work done with ARS-680 Environmental Chamber. Drying is a complex operation that demands much energy and time. Drying is essentially important for preservation of ginger rhizome. Drying of ginger was modeled, and then the effective diffusion coefficient and activation energy were determined. For this purpose, the experiments were done at six levels of varied temperatures: 10°C, 20°C, 30°C, 40°C, 50°C and 60°C. The values of effective diffusion coefficients obtained in this work for the variously treated ginger rhizomes closely agreed with the average effective diffusion coefficients of other notable authors who determined the drying kinetics and convective heat transfer coefficients of ginger slices.

Calculation of ion diffusion coefficient related to concrete deterioration based on Debye-Hückel-Onsager theory

This paper applies the Debye-Hückel-Onsager electrolyte solution theory to investigate the diffusivity of ions in concrete pore solutions.First,a model of the diffusion coefficient associated with the ionic species,solution concentration and ambient temperature is proposed in the saturated concrete.Secondly,as an example,the effects of sodium chloride solution concentration,which are associated with influencing factors such as the ionic cloud radius,electrophoresis and relaxation,on the chloride diffusion coefficient are analyzed.It is found that the diffusion coefficient decreases with the increase in solution concentration,and the electrophoresis and ionic cloud radius are two important factors influencing the ionic diffusivity.Finally,the experiments,in which the chloride diffusion coefficients in specimens under different water-cement ratios are measured by the rapid chloride migration（RCM）method,are carried out to validate the effectiveness of the proposed model,and the results indicate that there is a generally reasonable agreement between the experimental and the proposed model results.

Effect of liquid diffusion coefficients on microstructure evolution during solidification of Al356.1 alloy

（The effect of liquid diffusion coefficients on the microstructure evolution during solidification of primary （Al） phase in Al356.1 alloy was investigated by means of the phase-field simulation using two sets of diffusion coefficients in liquid phase, while fixing other thermophysical and numerical parameters. The first set is only with impurity coefficients of liquid phase in Arrhenius formula representing only the temperature dependence. While the second set is with the well-established atomic mobility database representing both temperature and concentration dependence. For the second set of liquid diffusion coefficients, the effect of non-diagonal diffusion coefficients on the microstructure evolution in Al356.1 alloy during solidification was also analyzed. The differences were observed in the morphology, tip velocity and composition profile ahead of the tip of the dendrite due to the three cases of liquid diffusivities. The simulation results indicate that accurate databases of mobilities in the liquid phase are highly needed for the quantitative simulation of microstructural evolution during solidification.

Hydrogen diffusion coefficient in liquid metals evaluated by solid-gas eutectic unidirectional solidification

Based on the solid-gas eutectic unidirectional solidification technique and the principle of unidirectional solidification of single-phase alloy, a new method for evaluating the diffusion coefficient of hydrogen in liquid metals was proposed. Taking Cu-H2 system for example, the influences of argon partial pressure and superheat degree of melt on the diffusion coefficient of hydrogen in liquid metal were studied and the predicted values were similar to each other. The obtained temperature-dependent equation for diffusion coefficient of hydrogen in liquid copper is comparable with experimental data in literature, which validates the effectiveness of this method. The temperature-dependent equations for diffusion coefficient of hydrogen in liquid Mg, Si and Cu-34.6%Mn alloy were also evaluated by this method, along with the values at the melting point of each metal and alloy.

Effect of Rare Earths on Diffusion Coefficient and Transfer Coefficient of Carbon during Carburizing

The diffusion coefficient of carbon in surface layer of steel-20 rare earth carburixed at 880 degreesC and 900 degreesC for 8 h was calculated by substituting the measured layer depths into the diffusion equation. The mathematical model of the transfer coefficient of carbon was deduced based on the kinetics of weight gain during gas carburizing. The calculated results show that the main reason why the gas carburizing process is accelerated is due to the obvious increase in the diffusion coefficient and transfer coefficient of carbon resulted from the addition of RE.

Apparent diffusion coefficient by diffusion-weighted magnetic resonance imaging as a sole biomarker for staging and prognosis of gastric cancer

Objective： To investigate the role of apparent diffusion coefficient （ADC） from diffusion-weighted magnetic resonance imaging （DW-MRI） when applied to the 7th TNM classification in the staging and prognosis of gastric cancer （GC）. Methods： Between October 2009 and May 2014, a total of 89 patients with non-metastatic, biopsy proven GC underwent 1.5T DW-MRI, and then treated with radical surgery. Tumor ADC was measured retrospectively and compared with final histology following the 7th TNM staging （local invasion, nodal involvement and according to the different groups -- stage Ⅰ, Ⅱ and Ⅲ）. Kaplan-Meier curves were also generated. The follow-up period is updated to May 2016. Results： Median follow-up period was 33 months and 45/89 （51%） deaths from GC were observed. ADC was significantly different both for local invasion and nodal involvement （P〈0.001）. Considering final histology as the reference standard, a preoperative ADC cut-offof 1.80×10-3 mm^2/s could distinguish between stages I and Ⅱ and an ADC value of ≤1.36-10-3 mm^2/s was associated with stage Ⅲ（P〈0.001）. Kaplan-Meier curves demonstrated that the survival rates for the three prognostic groups were significantly different according to final histology and ADC cut-offs （P〈0.001）. Conclusions： ADC is different according to local invasion, nodal involvement and the 7th TNM stage groups for GC, representing a potential, additional prognostic biomarker. The addition of DW-MRI could aid in the staging and risk stratification of GC.

Influence of Binder Composition and Concrete Pore Structure on Chloride Diffusion Coefficient in Concrete

The influence of binder composition and pore structure of concrete on chloride diffusion coefficient in concrete were investigated by the natural immersion test, MIP test, SEM and EDS test, respectively. The experimental results showed that the effect of binder composition on chloride diffusion coefficient was the comprehensive result of concrete pore structure and binder hydration products, and the porosity and pore size distribution were the main factors that influence the changes of diffusion coefficient. The chloride diffusion coefficient decreased with increasing the curing temperature and the relative humidity. The hydration degree were promoted by improving curing temperatures, and then the porosity of concrete decreased and the proportion of gel pore and transitional pore increased, respectively. But the water evaporation decreased with increasing the relative humidity and then decreased porosity and increased the proportion of gel pore and transitional pore. Additionally, The chloride diffusion coefficient of concrete got the lower value when the appropriate replacement of fly ash in the ranges of 10%-20%, when the double-adding fly ash and slag content was 50%. The porosity increased and the ratio of C/S in C-S-H decreased with further increasing the fly ash content, which led to increase the chloride diffusion coefficient in concrete.

Apparent diffusion coefficient values of normal testis and variations with age

The usefulness of diffusion-weighted magnetic resonance imaging （DWI） in the evaluation of scrotal pathology has recently been reported. A standard reference of normal testicular apparent diffusion coefficient （ADC） values and their variations with age is necessary when interpreting normal testicular anatomy and pathology. We evaluated 147 normal testes using DWI, including 71 testes from 53 men aged 20-39years （group 1）, 67 testes from 42 men aged 40-69 years （group 2） and nine testes from six men older than 70years （group 3）. DWI was performed along the axial plane, using a single shot, multislice spin-echo planar diffusion pulse sequence and b-values of 0 and 900 s mm-2. The mean and standard deviation of the ADC values of normal testicular parenchyma were calculated for each age group separately. Analysis of variance （ANOVA） followed by post hoc analysis （Dunnett T3） was used for statistical purposes. The ADC values （x 10-3 mm2s-1） of normal testicular tissue were different among age groups （group 1：1.08 ± 0.13; group 2：1.15 ±0.15 and group 3：1.31± 0.22）. ANOVA revealed differences in mean ADC among age groups （F= 11.391, P〈 0.001）. Post hoc analysis showed differences between groups 1 and 2 （P= 0.008） and between groups 1 and 3 （P= 0.043）, but not between groups 2 and 3 （P= 0.197）. Our findings suggest that ADC values of normal testicular tissue increase with advancing age.

Prediction of different stages of rectal cancer: Texture analysis based on diffusion-weighted images and apparent diffusion coefficient maps

BACKGROUND It is evident that an accurate evaluation of T and N stage rectal cancer is essential for treatment planning.It has not been extensively investigated whether texture features derived from diffusion-weighted imaging(DWI)images and apparent diffusion coefficient(ADC)maps are associated with the extent of local invasion(pathological stage T1-2 vs T3-4)and nodal involvement(pathological stage N0 vs N1-2)in rectal cancer.AIM To predict different stages of rectal cancer using texture analysis based on DWI images and ADC maps.METHODS One hundred and fifteen patients with pathologically proven rectal cancer,who underwent preoperative magnetic resonance imaging,including DWI,were enrolled,retrospectively.The ADC measurements(ADCmean,ADCmin,ADCmax)as well as texture features,including the gray level co-occurrence matrix parameters,the gray level run-length matrix parameters and wavelet parameters were calculated based on DWI(b=0 and b=1000)images and the ADC maps.Independent sample t-tests or Mann-Whitney U tests were used for statistical analysis.Multivariate logistic regression analysis was conducted to establish the models.The predictive performance was validated by receiver operating characteristic curve analysis.RESULTS Dissimilarity,sum average,information correlation and run-length nonuniformity from DWIb=0 images,gray level nonuniformity,run percentage and run-length nonuniformity from DWIb=1000 images,and dissimilarity and run percentage from ADC maps were found to be independent predictors of local invasion(stage T3-4).The area under the operating characteristic curve of the model reached 0.793 with a sensitivity of 78.57%and a specificity of 74.19%.Sum average,gray level nonuniformity and the horizontal components of symlet transform(SymletH)from DWIb=0 images,sum average,information correlation,long run low gray level emphasis and SymletH from DWIb=1000 images,and ADCmax,ADCmean and information correlation from ADC maps were identified as independent predictors of nodal involvement.The area under the operating characteristic curve of the model reached 0.802 with a sensitivity of 80.77%and a specificity of 68.25%.CONCLUSION Texture features extracted from DWI images and ADC maps are useful clues for predicting pathological T and N stages in rectal cancer.

Histogram analysis of apparent diffusion coefficient predicts response to radiofrequency ablation in hepatocellular carcinoma

Objective: The aim of this study was to predict tumor progression in patients with hepatocellular carcinoma(HCC) treated with radiofrequency ablation(RFA) using histogram analysis of apparent diffusion coefficients(ADC).Methods: Breath-hold diffusion weighted imaging(DWI) was performed in 64 patients(33 progressive and 31 stable) with biopsy-proven HCC prior to RFA. All patients had pre-treatment magnetic resonance imaging(MRI)and follow-up computed tomography(CT) or MRI. The ADC values(ADC_(10), ADC_(30_, ADC_(median) and ADC_(max))were obtained from the histogram's 10 th, 30 th, 50 th and 100 th percentiles. The ratios of ADC_(10), ADC_(30_,ADCmedian and ADCmax to the mean non-lesion area-ADC(RADC_(10), RADC_(30_, RADC_(median), and RADC_(max)) were calculated. The two patient groups were compared. Key predictive factors for survival were determined using the univariate and multivariate analysis of the Cox model. The Kaplan-Meier survival analysis was performed, and pairs of survival curves based on the key factors were compared using the log-rank test.Results: The ADC_(30_, ADCmedian, ADCmax, RADC_(30_, RADC_(median), and RADC_(max) were significantly larger in the progressive group than in the stable group(P<0.05). The median progression-free survival(PFS) was 22.9 months for all patients. The mean PFS for the stable and progressive groups were 47.7±1.3 and 9.8±1.3 months,respectively. Univariate analysis indicated that RADC_(10), RADC_(30_, and RADC_(median) were significantly correlated with the PFS [hazard ratio(HR)=31.02, 43.84, and 44.29, respectively, P<0.05 for all]. Multivariate analysis showed that RADCmedian was the only independent predictor of tumor progression(P=0.04). And the cutoff value of RADC_(median) was 0.71.Conclusions: Pre-RFA ADC histogram analysis might serve as a useful biomarker for predicting tumor progression and survival in patients with HCC treated with RFA.

Apparent diffusion coefficient-based histogram analysis differentiates histological subtypes of periampullary adenocarcinoma

BACKGROUND For periampullary adenocarcinoma,the histological subtype is a better prognostic predictor than the site of tumor origin.Intestinal-type periampullary adenocarcinoma(IPAC)is reported to have a better prognosis than the pancreatobiliary-type periampullary adenocarcinoma(PPAC).However,the classification of histological subtypes is difficult to determine before surgery.Apparent diffusion coefficient(ADC)histogram analysis is a noninvasive,nonenhanced method with high reproducibility that could help differentiate the two subtypes.AIM To investigate whether volumetric ADC histogram analysis is helpful for distinguishing IPAC from PPAC.METHODS Between January 2015 and October 2018,476 consecutive patients who were suspected of having a periampullary tumor and underwent magnetic resonance imaging(MRI)were reviewed in this retrospective study.Only patients who underwent MRI at 3.0 T with different diffusion-weighted images(b-values=800 and 1000 s/mm^2)and who were confirmed with a periampullary adenocarcinoma were further analyzed.Then,the mean,5th,10th,25th,50th,75th,90th,and 95th percentiles of ADC values and ADCmin,ADCmax,kurtosis,skewness,and entropy were obtained from the volumetric histogram analysis.Comparisons were made by an independent Student's t-test or Mann-Whitney U test.Multiple-class receiver operating characteristic curve analysis was performed to determine and compare the diagnostic value of each significant parameter.RESULTS In total,40 patients with histopathologically confirmed IPAC(n=17)or PPAC(n=23)were enrolled.The mean,5th,25th,50th,75th,90th,and 95th percentiles and ADCmax derived from ADC1000 were significantly lower in the PPAC group than in the IPAC group(P<0.05).However,values derived from ADC800 showed no significant difference between the two groups.The 75th percentile of ADC1000 values achieved the highest area under the curve(AUC)for differentiating IPAC from PPAC(AUC=0.781;sensitivity,91%;specificity,59%;cut-off value,1.50×10^-3 mm^2/s).CONCLUSION Volumetric ADC histogram analysis at a b-value of 1000 s/mm2 might be helpful for differentiating the histological subtypes of periampullary adenocarcinoma before surgery.

Apparent diffusion coefficient in normal and abnormal pattern of intervertebral lumbar discs: initial experience

The aim of the present study was to compare the relationship of morphologically defined non-bulging/herni-ated, bulging and herniated intervertebral lumbar discs with quantitative apparent diffusion coefficient （ADC）. Thirty-two healthy volunteers and 28 patients with back pain or sciatica were examined by MRI. All intervertebral lumbar discs from L1 to S1 were classified according to morphological abnormality and degenerated grades. The ADC values of nucleus pulposus （NP） were measured and recorded. The significant differences about mean ADC values of NP were found between non-bulging/herniated discs and bulging discs as well as herniated discs （P 0.05）, whereas there were no significant differences in ADC values between bulging and herniated discs （P 0.05）. Moreover, statistically significant relationship was found in the mean ADC values of NP between ＂non-bulging/herniated and non-degenerated discs＂ and ＂non-bulging/herniated degenerated discs＂ as well as herniated discs （P 0.05）. Linear regression analysis between ADC value and disc level revealed an inverse correlation （r = -0.18）. The ADC map of the NP is a potentially useful tool for the quantitative assessment of componential and molecular alterations accompanied with lumbar disc abnormalities.

First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model

The diffusion coefficients of several alloying elements（Al,Mo,Co,Ta,Ru,W,Cr,Re） in Ni are directly calculated using the five-frequency model and the first principles density functional theory.The correlation factors provided by the five-frequency model are explicitly calculated.The calculated diffusion coefficients show their excellent agreement with the available experimental data.Both the diffusion pre-factor（D 0） and the activation energy（Q） of impurity diffusion are obtained.The diffusion coefficients above 700 K are sorted in the following order：DAl〉DCr〉DCo〉DTa〉DMo〉DRu〉DW〉D Re.It is found that there is a positive correlation between the atomic radius of the solute and the jump energy of Ni that results in the rotation of the solute-vacancy pair（E 1）.The value of E 2-E 1（E 2 is the solute diffusion energy） and the correlation factor each also show a positive correlation.The larger atoms in the same series have lower diffusion activation energies and faster diffusion coefficients.

Investigations on structure and proton diffusion coefficient of rare earth ion (Y^(3+)/Nd^(3+)) and aluminum codoped α-Ni(OH)_2

Rare earth ion （Nd^3＋/Y^3＋） and Al^3＋ codoped α-Ni（OH）2 powers were synthesized by chemical coprecipitation method. The structttre was analyzed with X-ray diffraction （XRD） and thermal gravity （TG）. Cyclic voltammetry （CV） tests were performed to evaluate the proton diffusion coefficients of the samples. The results indicated that codoping of Y-Al and Nd-Al resulted in more water molecules contained within the crystal lattice and accordingly increased the interlayer spacing. In particular, the Y-Al codoped α-Ni（OH）2 showed a turbostratic structure. The calculated diffusion coefficients of the Y-Al codoped α-Ni（OH）2 and Nd-Al codoped α-Ni（OH）2 were 3.5×10^-10cm^2/s and 2.8× 10^-10 cm^2/s, respectively.

Time Dependent Chloride Diffusion Coefficient in Concrete

In order to study how to correctly apply the two different time dependencies to service life prediction models, the definition of parameters in the time dependent equation using the long-term test method and the short-term test method, and its relationship were discussed. The experimental results show that, as the two time dependencies have different meanings, they have different manners when handled in service life prediction models. Time dependency of chloride diffusion coefficients in concrete was obtained by fitting experimental data. A large number of accurate experimental data were required to fit the formula of time dependency to ensure the accuracy of service life prediction model.