Efficient termination of cardiac arrhythmias using optogenetic resonant feedback pacing.

Malignant cardiac tachyarrhythmias are associated with complex spatiotemporal excitation of the heart. The termination of these life-threatening arrhythmias requires high-energy electrical shocks that have significant side effects, including tissue damage, excruciating pain, and worsening prognosis. This significant medical need has motivated the search for alternative approaches that mitigate the side effects, based on a comprehensive understanding of the nonlinear dynamics of the heart. Cardiac optogenetics enables the manipulation of cellular function using light, enhancing our understanding of nonlinear cardiac function and control. Here, we investigate the efficacy of optically resonant feedback pacing (ORFP) to terminate ventricular tachyarrhythmias using numerical simulations and experiments in transgenic Langendorff-perfused mouse hearts. We show that ORFP outperforms the termination efficacy of the optical single-pulse (OSP) approach. When using ORFP, the total energy required for arrhythmia termination, i.e., the energy summed over all pulses in the sequence, is 1 mJ. With a success rate of 50%, the energy per pulse is 40 times lower than with OSP with a pulse duration of 10 ms. We demonstrate that even at light intensities below the excitation threshold, ORFP enables the termination of arrhythmias by spatiotemporal modulation of excitability inducing spiral wave drift.

FTIR spectroscopy as a convenient tool for detection and identification of airborne Cr(VI) compounds arising from arc welding fumes.

Given the significant presence of the carcinogenic Cr(VI) in arc welding fumes from stainless steels, it is also important, in addition to estimating the Cr(VI) levels, to identify Cr(VI) compounds, as it throws light on the mechanistic pathways towards fume formation. FTIR data is presented in this paper for arc welding fumes collected from Manual Metal Arc Welding (MMA), Flux Cored Arc Welding (FCAW) and Solid Wire Welding (Metal Inert/ Active Gas Welding [MIG/ MAG]). For MMA and FCAW samples, clear spectra corresponding to Na, K, dichromates was observed at wave number of around 725-740 cm-1 and at 890-900 cm-1. Chromate species were also observed at around 850-855 cm-1, as was evidence of CrO3 (chromium trioxide) too (950-970 cm-1). The identification of these compounds was done by carefully identifying the Cr-O-Cr anti-symmetric vibrations, the symmetric stretching of the CrO4 tetrahedra, and the stretching vibrations of the planar CrO3 structure for the chromium trioxide. All the above compounds were volatile, and present as nanoparticles in welding fumes, thereby potentially causing significant harm to the welders. Additionally, crystalline phases (Fe-Mn spinels) were also observed through powder XRD, and the data was compared with ion chromatography estimates for Cr(VI) and found to be consistent.

Reduction of vibration and noise pollution from agricultural tractor engine using novel pine oil and soapnut oil methyl ester as fuel.

The exhaust emissions from automotive diesel engines are successfully controlled over the years by adopting different combustion strategies and after treatment devices, whereas the combustion induced vibration and noise are the major pollutant in off-road vehicle engines and yet to be optimized. In the present study, a twin cylinder, Simpson's S-217 tractor diesel engine was used to evaluate the performance, combustion, vibration, and noise characteristics, using biofuel blends. For this study, the blends of pine oil - soapnut oil biodiesel (P75SNB25), diesel - soapnut oil biodiesel (SNB20) and diesel were used as fuel. The pine oil used in this research was purchased and used in its neat form. The soapnut oil was extracted from the soapnut seeds by cold pressing method and trans-esterified in two stages by using methanol and catalysts. The experimental results revealed that the performance and combustion characteristics of the blend P75SNB25 was superior to diesel and the blend SNB20 was slightly inferior to diesel. For the blend P75SNB25, the amplitude of acceleration with respect to time was reduced by 19.48% and 11.58% at no load and full load conditions respectively, whereas for the blend SNB20, the amplitude of acceleration showed a reduction of 14.27% and 9.46% at no load and full load conditions respectively in comparison with diesel operation. But both the blends P75SNB25 and SNB20 showed a maximum reduction of noise by 2.34% at different engine loads compared to diesel operation.

Physiotherapy interventions for head and trunk control in children with developmental disabilities: A scoping review protocol.

Background: Head and trunk control is prerequisite skill that maximizes engagement and participation in one's environment by integrating vision, oromotor skill, arm control and respiration. Various physiotherapy and technology-based interventions have been utilized to facilitate head and trunk control in children with developmental disabilities. This scoping review is planned to map and summarize existing studies from the scientific literature on physiotherapy and technology-based interventions for head and trunk control in children with developmental disabilities. Methods: The scoping review will utilize the Joanna Briggs Institute scoping review methodology. The review will cover studies including children and adolescents aged between six months and 17 years 11 months 29 days, with developmental disabilities where in child finds difficulty in lifting its head and aligning head and trunk. We will include randomized controlled trial (RCT), non-RCT, quasi-experimental trial, and systematic reviews that have employed physiotherapy and technology-based interventions. Database-specific search strategy will be used to search records in Medline (PubMed and Web of Science), Embase, Scopus, CINAHL, PEDro, and Cochrane Library. Additionally, various grey literatures and clinical-trial registries will be searched. Two reviewers, independently, will screen and extract the data. Tables and visual representations will be utilized to present the extracted data. Registration details: The protocol has been registered in Open Science Framework, DOI:  10.17605/OSF.IO/B3RSU (22 nd August 2022).

Delay in diagnosis of patients with head-and-neck cancer in Canada: impact of patient and provider delay.

Background: Head-and-neck cancers (hncs) often present at an advanced stage, leading to poor outcomes. Late presentation might be attributable to patient delays (reluctance to seek treatment, for instance) or provider delays (misdiagnosis, prolonged wait time for consultation, for example). The objective of the present study was to examine the length and cause of such delays in a Canadian universal health care setting. Methods: Patients presenting for the first time to the hnc multidisciplinary team (mdt) with a biopsy-proven hnc were recruited to this study. Patients completed a survey querying initial symptom presentation, their previous medical appointments, and length of time between appointments. Clinical and demographic data were collected for all patients. Results: The average time for patients to have their first appointment at the mdt clinic was 15.1 months, consisting of 3.9 months for patients to see a health care provider (hcp) for the first time since symptom onset and 10.7 months from first hcp appointment to the mdt clinic. Patients saw an average of 3 hcps before the mdt clinic visit (range: 1-7). No significant differences in time to presentation were found based on stage at presentation or anatomic site. Conclusions: At our tertiary care cancer centre, a patient's clinical pathway to being seen at the mdt clinic shows significant delays, particularly in the time from the first hcp visit to mdt referral. Possible methods to mitigate delay include education about hnc for patients and providers alike, and a more streamlined referral system.

A study to explore the factors related to treatment seeking delay among adults diagnosed with acute myocardial infarction at KMCH, Coimbatore.

OBJECTIVE: The main aim of the study was to explore the factors causing delay in seeking treatment among adult patients diagnosed with CAAs acute myocardial infarction (AMI) and compare the factors between timely and late treatment seeking groups. METHOD: A total of 93 subjects were included in the study diagnosed with AMI interviewed within 48h of hospitalization. Data were collected from onset of symptoms to arrival at hospital on demography, clinical profile, clinical factors, cognitive factors and social support factors. Subjects were categorized in two study groups i.e. timely treatment seeking group (<120min from onset of symptoms) and delayed treatment seeking group (>120min from onset of symptoms). RESULTS: The minimum and maximum time took by subjects to seek treatment was 10 and 5450min, respectively. The mean pain score of subjects who sought delayed treatment (2.2619) is less than those who sought timely treatment (3.3725). The mean knowledge score (12.2754), mean symptom perception (3.6667), mean perceived seriousness (4.7647) is more in subjects who sought timely treatment than those who sought delayed treatment (5.7381), (1.3095), (1.8333) respectively. The mean family support score (57.4492), mean non-family support score (24.902), mean social support score (48.3002) is more in timely treatment group than in delayed treatment seeking group (42.6829), (4.7619), (29.2138) respectively. CONCLUSION: Decreased pain, knowledge about AMI, symptom perception, perceived seriousness respectively and inadequate family & non-family support i.e. social support were the factors related to treatment seeking delay among adults diagnosed with AMI.

New High Pressure Phases of Energetic Material TEX: Evidence from Raman Spectroscopy, X-ray Diffraction, and First-Principles Calculations.

Samples of energetic material TEX (C6H6N4O8) are studied using Raman spectroscopy and X-ray diffraction (XRD) up to 27 GPa pressure. There are clear changes in the Raman spectra and XRD patterns around 2 GPa related to a conformational change in the TEX molecule, and a phase transformation above 11 GPa. The molecular structures and vibrational frequencies of TEX are calculated by density functional theory based Gaussian 09W and CASTEP programs. The computed frequencies compare well with Raman spectroscopic results. Mode assignments are carried out using the vibrational energy distribution analysis program and are also visualized in the Materials Studio package. Raman spectra of the high pressure phases indicate that the sensitivity of these phases is more than that of the ambient phase.

Isolation and characterization of pathogenic Vibrio alginolyticus from sea cage cultured cobia (Rachycentron canadum (Linnaeus 1766)) in India.

Mass mortalities of cobia, Rachycentron canadum, sub-adults occurred during August 2013 in cage culture in the Gulf of Mannar, Mandapam Tamil Nadu, India. The epizootic of disease was started with typical classical clinical signs followed by acute mortality. Grossly, severe haemorrhage and congestion were observed in the gastric mucosa. The abdomen was distended with peritoneal fluid. The heart revealed haemopericardium and fibrinous pericardium. Histologically, the gastric mucosa showed severe erosion and necrosis. Haemorrhagic pericarditis and an increased size of the melano macrophage centre (MMC) in the tail kidney were other histopathological changes. Vibrio sp. was isolated from the gastric lesions and heart blood swab of moribund fishes and it was found to be virulent to the cobia fingerlings. After the challenge, the same bacterium could be re-isolated from moribund fingerlings. The 16S ribosomal RNA of the isolate was amplified and blast analysis of the sequence confirmed that the pathogen was Vibrio alginolyticus. The confirmation was also correlated with its cultural, biochemical and pathomorphological changes. This is the second report and the first incidence of epizootics with severe pathological lesions in cultured cobia in India. The study throws light on the pathology of vibriosis. By practising cage farm management measures, occurrences of infection may be prevented. SIGNIFICANCE AND IMPACT OF THE STUDY: The epizootics of vibriosis caused serious economic losses to farmers. Natural blooms of the pathogen can be prevented by sea cage management measures such as, changing the inner net of the cages, changing the location of the cages to relatively clean water (about 50 m apart) from the affected site and providing shade over the cages while the water temperature rises. Supplementation of the feed with immunostimulants and mineral mixture may be practised to improve the immune response against infection. Early diagnosis and sea cage management measures may prevent occurrences of the infection.

The significance of circulating tumor cells in prostate cancer patients undergoing adjuvant or salvage radiation therapy.

BACKGROUND: Following radical prostatectomy, success of adjuvant and salvage radiation therapy (RT) is dependent on the absence of micrometastatic disease. However, reliable prognostic/predictive factors for determining this are lacking. Therefore, novel biomarkers are needed to assist with clinical decision-making in this setting. Enumeration of circulating tumor cells (CTCs) using the regulatory-approved CellSearch System (CSS) is prognostic in metastatic prostate cancer. We hypothesize that CTCs may also be prognostic in the post-prostatectomy setting. METHODS: Patient blood samples (n=55) were processed on the CSS to enumerate CTCs at 0, 6, 12 and 24 months after completion of RT. CTC values were correlated with predictive/prognostic factors and progression-free survival. RESULTS: CTC status (presence/absence) correlated significantly with positive margins (increased likelihood of CTC(neg) disease; P=0.032), and trended toward significance with the presence of seminal vesicle invasion (CTC(pos); P=0.113) and extracapsular extension (CTC(neg); P=0.116). Although there was a trend toward a decreased time to biochemical failure (BCF) in baseline CTC-positive patients (n=9), this trend was not significant (hazard ratio (HR)=0.3505; P=0.166). However, CTC-positive status at any point (n=16) predicted for time to BCF (HR=0.2868; P=0.0437). CONCLUSIONS: One caveat of this study is the small sample size utilized (n=55) and the low number of patients with CTC-positive disease (n=16). However, our results suggest that CTCs may be indicative of disseminated disease and assessment of CTCs during RT may be helpful in clinical decision-making to determine, which patients may benefit from RT versus those who may benefit more from systemic treatments.

A Phase 1/2 Trial of Brief Androgen Suppression and Stereotactic Radiation Therapy (FASTR) for High-Risk Prostate Cancer.

PURPOSE: To initiate a phase 1/2 trial to examine the tolerability of a condensed combined-modality protocol for high-risk prostate cancer. METHODS AND MATERIALS: Men scoring ≥3 on the Vulnerable Elderly Scale (VES) or refusing conventionally fractionated treatment for high-risk prostate cancer were eligible to participate. Androgen suppression was delivered for 12 months, and radiation therapy was delivered using 25 Gy to pelvic nodes delivered synchronously with 40 Gy to the prostate given as 1 fraction per week over 5 weeks. The phase 1 component included predetermined stopping rules based on 6-month treatment-related toxicity, with trial suspension specified if there were ≥6 of 15 patients (40%) or ≥3 of 15 (20%) who experienced grade ≥2 or ≥3 gastrointestinal (GI) or genitourinary (GU) toxicity, respectively. RESULTS: Sixteen men were enrolled, with 7 men meeting the criteria of VES ≥3 and 9 men having a VES <3 but choosing the condensed treatment. One man was not treated owing to discovery of a synchronous primary rectal cancer. Four patients (26%) experienced grade ≥2 toxicity at 6 weeks after treatment. There were 9 of 15 (60%) who experienced grade ≥2 GI or GU toxicity and 4 of 15 (26%) grade ≥3 GI or GU toxicity at 6 months, and 5 of 15 (30%) grade ≥2 GI and GU toxicity at 6 months. A review of the 15 cases did not identify any remedial changes, thus the phase 1 criteria were not met. CONCLUSION: This novel condensed treatment had higher than anticipated late toxicities and was terminated before phase 2 accrual. Treatment factors, such as inclusion of pelvic lymph node radiation therapy, planning constraints, and treatment margins, or patient factors related to the specific frail elderly population may be contributing.

The epidemic of human papillomavirus and oropharyngeal cancer in a Canadian population.

BACKGROUND: Sexually transmitted infection with the human papillomavirus (hpv) is responsible for a significant burden of human cancers involving the cervix, anogenital tract, and oropharynx. Studies in the United States and Europe have demonstrated an alarming increase in the frequency of hpv-positive oropharyngeal cancer, but the same direct evidence does not exist in Canada. METHODS: Using the London Health Sciences Centre pathology database, we identified tonsillar cancers diagnosed between 1993 and 2011. Real-time polymerase chain reaction was then used on pre-treatment primary-site biopsy samples to test for dna from the high-risk hpv types 16 and 18. The study cohort was divided into three time periods: 1993-1999, 2000-2005, and 2006-2011. RESULTS: Of 160 tumour samples identified, 91 (57%) were positive for hpv 16. The total number of tonsillar cancers significantly increased from 1993-1999 to 2006-2011 (32 vs. 68), and the proportion of cases that were hpv-positive substantially increased (25% vs. 62%, p < 0.002). Those changes were associated with a marked improvement in 5-year overall survival (39% in 1993-1999 vs. 84% in 2006-2011, p < 0.001). When all factors were included in a multivariable model, only hpv status predicted treatment outcome. INTERPRETATION: The present study is the first to provide direct evidence that hpv-related oropharyngeal cancer is increasing in incidence in a Canadian population. Given the long lag time between hpv infection and clinically apparent malignancy, oropharyngeal cancer will be a significant clinical problem for the foreseeable future despite vaccination efforts.

Theoretical studies on the structure, thermochemical and detonation properties of amino and nitroso substituted 1,2,4-triazol-5-one-N-oxides.

DFT calculations at the B3LYP/aug-cc-pVDZ level have been carried out to explore the structure, stability, electron density, heat of formation, detonation velocity and detonation pressure of substituted amino- and nitroso-1,2,4-triazol-5-one-N-oxides. Heats of formation of substituted triazol-5-one-N-oxides have been computed at the B3LYP/aug-cc-pVDZ level via isodesmic reaction procedure. Materials Studio 4.1 package was used to predict the crystal density of model compounds. Kamlet-Jacob equations were used to calculate detonation properties based on the calculated heat of explosion and crystal density. The designed compounds 4, 6, 7 and 8 have shown higher performance compared with those of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane and octanitrocubane. Atoms-in-molecule (AIM) analyses have also been carried out to understand the nature of intramolecular interactions in the designed molecules.

Adenocarcinoma not otherwise specified on dorsum of tongue: case report and literature review.

Primary adenocarcinoma of the oropharynx most often arises from the minor salivary glands, and primary squamous cell carcinoma is more commonly seen arising from the tongue. Few cases of adenocarcinoma not otherwise specified of the tongue have been reported in the literature, and none found on the dorsum of the tongue. Successful treatment strategies have therefore not been defined.We report a case of adenocarcinoma located on the dorsum of the posterior one third of the tongue adjacent to the circumvallate papillae in a woman presenting with globus sensation and mild dysphagia. Treatment consisted of transoral laser excision and postoperative external-beam radiotherapy, resulting in disease-free survival at her 5-year follow-up. The goals of this report are to present a case of adenocarcinoma arising from the minor salivary gland located on the dorsum of the tongue, to discuss previous reports of similar cases, and to suggest that surgery with or without radiotherapy be used as the mainstay of treatment.

Effect of positioning from supine and left lateral positions to left lateral tilt on maternal blood flow velocities and waveforms in full-term parturients.

Positioning the parturient from supine to the left lateral tilt position (supine-to-tilt) may not effectively displace the gravid uterus, but turning from the left lateral position to the left lateral tilt position (left lateral-to-tilt) may keep the gravid uterus displaced and prevent aortocaval compression. Fifty-one full-term parturients were randomly placed in the left lateral position, supine-to-tilt and left lateral-to-tilt positions using a Crawford wedge. Femoral vein area, femoral vein velocity, femoral artery area, pulsatility index, resistance index and right arm mean arterial blood pressure and heart rate were recorded. Our results showed a lower mean (SD) femoral vein area (82.2 (14.9) vs 96.2 (16.4) mm(2)), a lower pulsatility index (3.83 (1.3) vs 5.8 (2.2)), a lower resistance index (0.93 (0.06) vs 0.98 (0.57)), a higher femoral artery area (33.3 (3.8) vs 30.9 (4.4) mm(2)) and a higher femoral vein velocity (7.9 (1.2) vs 6.1 (1.6) cm.s(-1)) with left lateral-to-tilt when compared with supine-to-tilt (all p < 0.001). Our results suggest that moving a full-term parturient from the full left lateral to the lateral tilt position may prevent aortocaval compression in full-term parturients more efficiently than when positioning the parturient from a supine to left lateral tilt position.

Circulating tumour cells in prostate cancer patients receiving salvage radiotherapy

INTRODUCTION: Within 10 years of radical prostatectomy (RP), up to 30% of prostate cancer (PCa) patients will have a rise in prostate-specific antigen (PSA), requiring radiation therapy (RT). However, with current technology, distinction between local and distant recurrent PCa is not possible. This lack of an accurate test constrains the decision whether to offer systemic or local treatment. We hypothesise tests for detecting circulating tumour cells (CTCs) within the blood may assist with clinical decision-making and in this pilot study we investigated whether CTCs could be detected in this patient population using the CellSearch® system. MATERIALS AND METHODS: Blood samples were collected from PCa patients (n=26) prior to RT and 3 months following completion of RT. Samples were analysed for PSA level via immunoassay and CTC number using the CellSearch® system. RESULTS: CTCs could be detected in this patient population and following RT CTCs appeared to decrease. However, no association was observed between a higher PSA and an increased number of CTCs pre- or post-RT. Interestingly, patients who failed RT trended toward an increased/ unchanged number of CTCs following RT vs. a decreased number in patients with RT response. CONCLUSIONS: Our results demonstrate that CTCs can be detected in early-stage PCa and suggest the possibility that post-treatment reduction in CTC levels may be indicative of RT response . We are currently evaluating CTCs in a larger cohort of patients to validate our preliminary findings and further investigate the prognostic value of CTCs in this patient population (AU)

Optimization of condition(s) towards establishment of primary islet cell cultures from WNIN/Ob mutant rat.

WNIN/Ob, a mutant rat strain, developed at the National Center for Laboratory Animal Sciences (NCLAS) facility of National Institute of Nutrition (NIN), is a new animal model to study the metabolic syndrome. These animals have 47% fat in their body and isolation of islets from these animals were compounded due to the formation of amorphous viscous and jelly like material which reduced the islet yield. However, islets isolated from WNIN adult (≥12 months) control rats gave a good islet recovery, under standard isolation procedures using collagenase digestion. In the present study we optimized culture conditions in WNIN/Ob rats to isolate islets with higher yield, and also established primary islet cell cultures from these mutant rats, retaining cellular integrity and functionality.

Comparison of adipocyte-specific gene expression from WNIN/Ob mutant obese rats, lean control, and parental control.

Adipose tissue development is a highly regulated phenomenon orchestrated by several check points (recruitment of mesenchymal stem cells and their lineage commitment) to form mature adipocytes. Once committed to obesity, expansion of adipose tissue occurs either by hypertrophy or hyperplasia or by both resulting in an altered physiological status. This precipitates as inflammatory responses, leading to endoplasmic reticulum and oxidative stress altering the gene expression of adipose tissue in a depot-specific manner. However, such studies reporting a phased gene expression profile in conditions of rodent obesity are not reported so far. WNIN/Ob mutant obese rat, developed at our institute is an excellent model to study the pathophysiological changes underlying obesity. Here, we report the gene expression profile of this mutant rat (obese and lean), compared with the parental control, with reference to markers of embryonic stem cells, adipogenesis, inflammation, and senescence in both subcutaneous (SCAT) and retroperitoneal (RPAT) adipose depots representing abdominal fat. We demonstrate an upregulation of genes such as Sox-2, Pref-1, PPARγ2, LPL, IRS-1, GLUT-4, IL-6, TNFα, and telomerase in SCAT and RPAT depots of the obese rat compared to its lean counterpart indicating no difference in fat depots at different locations. This is suggestive of a similar phenotypic expression of mutant gene. Data form the phased gene expression changes of adipogenesis (embryonic/adipogenic/inflammatory) in the present obese rat model system advocate for inflammatory mediated response(s) associated with obesity-a condition often seen in humans.

Radiotherapy for steroid-resistant laryngeal Rosai-Dorfman disease.

Rosai-Dorfman disease is a rare lymphoproliferative disorder that can have nodal and extranodal manifestations. In the absence of established guidelines for the management of this condition, various therapeutic modalities are used, including radiotherapy. Radiation dosages and fractionation schedules have not been reported in all instances. We present a case in which glottic and subglottic Rosai-Dorfman lesions causing airway obstruction in a frail steroid-refractory patient were put into complete remission using radiotherapy. The lesions responded transiently to a course of prednisone, but responded completely to external-beam radiation, with minimal side effects to the patient.

Enhanced neogenic potential of Panc-1 cells supplemented with human umbilical cord blood serum--An alternative to FCS.

The promise(s) of using Fetal Calf Serum (FCS) as a supplement for the maintenance of cell cultures has been well documented. However, FCS forms the xenogenic source for any human derived cells/organ and limits its application. Recently, the usage of human umbilical cord blood serum (hUCBS) for maintenance of mesenchymal cells has been supportive. In the present study we investigated the effects of hUCBS and FCS on the proliferation (viability, proliferative) and its differentiation potential (DTZ staining, immunofluroscence) to generate islet like cellular aggregates (ICAs) using the human derived Panc-1 cell lines. A comparative analysis of hUCBS and FCS for each parameter demonstrated that hUCBS supplemented media was better for proliferation and differentiation of the Panc-1 cells. The ICAs obtained from hUCBS primed cultures showed a higher yield, increased islet size, and showed an increase for insulin staining compared to FCS. We suggest that hUCBS can be explored as an alternate serum supplement for FCS, making it more feasible in cell systems of human derived origin and can also find its application for the human transplantation programmes.

Theoretical studies on the structure and detonation properties of amino-, methyl-, and nitro-substituted 3,4,5-trinitro-1H-pyrazoles.

In this study, 3,4,5-trinitro-1H-pyrazole (R20), 3,4,5-trinitro-1H-pyrazol-1-amine (R21), 1-methyl-3,4,5-trinitro-1H-pyrazole (R22), and 1,3,4,5-tetranitro-1H-pyrazole (R23) have been considered as potential candidates for high-energy density materials by quantum chemical treatment. The geometric and electronic structures, band gap, thermodynamic properties, crystal density and detonation properties were studied using density functional theory at the B3LYP/aug-cc-pVDZ level. The calculated energy of explosion, density, and detonation performance of model compounds are comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX), and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). Atoms-in-molecules (AIM) analyses have also been carried to understand the nature of intramolecular interactions and the strength of trigger bonds.