Binuclear palladacycles with ionisable and non-ionisable tethers as anticancer agents.

The search for novel anticancer agents to replace the current platinum-based treatments remains an ongoing process. Palladacycles have shown excellent promise as demonstrated by our previous work which yielded BTC2, a binuclear palladadycle with a non-ionisable polyethylene glycol (PEG) tether. Here, we explore the importance of the PEG-tether length on the anticancer activity of the binuclear palladacycles by comparing three analogous binuclear palladacycles, BTC2, BTC5 and BTC6, in the oestrogen receptor positive MCF7 and triple-negative MDA-MB-231 breast cancer cell lines. In addition, these are compared to another analogue with an ionisable morpholine tether, BTC7. Potent anticancer activity was revealed through cell viability studies (MTT assays) revealed that while BTC6 showed similar potent anticancer activity as BTC2, it was less toxic towards non-cancerous cell lines. Interestingly, BTC7 and BTCF were less potent than the PEGylated palladacycles but showed significantly improved selectivity towards the triple-negative breast cancer cells. Cell death analysis showed that BTC7 and BTCF significantly induced apoptosis in both the cancer cell lines while the PEGylated complexes induced both apoptosis and secondary necrosis. Furthermore, experimental and computational DNA binding studies indicated partial intercalation and groove binding as the modes of action for the PEGylated palladacycles. Similarly, experimental and computational BSA binding studies indicated and specific binding sites in BSA dependent on the nature of the tethers on the complexes.

Assessing knowledge gaps and empowering Extension workers in Illinois with information on ticks and tickborne diseases through KAP surveys.

Tickborne diseases (TBDs) are increasingly prevalent in Illinois and the Upper Midwest region. People who work in occupations that require time outdoors in agricultural or natural settings, such as some Extension workers, are at risk of tick bites and TBDs. Additionally, Extension workers are often a primary source of information about ticks and TBDs in rural communities. However, there is limited information on the level of awareness about ticks and TBDs in the Extension community. The goals of this study were to sequentially i) determine the baseline awareness of Extension workers in Illinois about ticks and TBDs using a knowledge, attitudes, and practices (KAP) survey tool, ii) provide comprehensive training on ticks and TBDs to this demographic, and iii) measure the uptake of knowledge after the training intervention through a post-training survey. The study period was from June 2022 until May 2023. We received 233 pre-training and 93 paired post-training survey responses. Most survey respondents were Extension volunteers, identified as women, and were over 50 years old. Knowledge about ticks and TBDs varied. We identified several gaps in their current tick awareness, most importantly, in tick prevention measures, tick identification, and TBDs in general. TBD knowledge, attitude, and practice scores all significantly improved after training (p < 0.001), with a mean difference of 10.47, 1.49, and 2.64 points, respectively. Additionally, both Extension professionals (79.2 %) and Extension volunteers (66.7 %) were more likely to feel confident in engaging with their stakeholders on ticks and TBDs after participating in training. Poisson models revealed that higher attitude and practice scores and greater self-reported knowledge were the factors most significantly associated with higher TBD knowledge. We found that greater concern for ticks and TBD (attitudes) and adherence to science-based prevention and management methods (practices) were also associated with higher knowledge scores. To our knowledge, this is the first study in Illinois to capture Extension workers' awareness of ticks and TBDs. The results highlight Extension workers' interest in filling knowledge gaps through learning, and the importance of training Extension workers to disseminate reliable and updated information on ticks and TBDs to their constituents, a critical step in preventing TBDs.

Differential expression of genes during recovery of Nicotiana tabacum from tomato leaf curl Gujarat virus infection.

MAIN CONCLUSION: Nicotiana tabacum exhibits recovery response towards tomato leaf curl Gujarat virus. Transcriptome analysis revealed the differential expression of defense-related genes. Genes encoding for cysteine protease inhibitor, hormonal- and stress-related to DNA repair mechanism are found to be involved in the recovery process. Elucidating the role of host factors in response to viral infection is crucial in understanding the plant host-virus interaction. Begomovirus, a genus in the family Geminiviridae, is reported throughout the globe and is known to cause serious crop diseases. Tomato leaf curl Gujarat virus (ToLCGV) infection in Nicotiana tabacum resulted in initial symptom expression followed by a quick recovery in the systemic leaves. Transcriptome analysis using next-generation sequencing (NGS) revealed a large number of differentially expressed genes both in symptomatic as well as recovered leaves when compared to mock-inoculated plants. The virus infected N. tabacum results in alteration of various metabolic pathways, phytohormone signaling pathway, defense related protein, protease inhibitor, and DNA repair pathway. RT-qPCR results indicated that Germin-like protein subfamily T member 2 (NtGLPST), Cysteine protease inhibitor 1-like (NtCPI), Thaumatin-like protein (NtTLP), Kirola-like (NtKL), and Ethylene-responsive transcription factor ERF109-like (NtERTFL) were down-regulated in symptomatic leaves when compared to recovered leaves of ToLCGV-infected plants. In contrast, the Auxin-responsive protein SAUR71-like (NtARPSL) was found to be differentially down-regulated in recovered leaves when compared to symptomatic leaves and the mock-inoculated plants. Lastly, Histone 2X protein like (NtHH2L) gene was found to be down-regulated, whereas Uncharacterized (NtUNCD) was up-regulated in both symptomatic as well as recovered leaves compared to the mock-inoculated plants. Taken together, the present study suggests potential roles of the differentially expressed genes that might govern tobacco's susceptibility and/or recovery response towards ToLCGV infection.

Fabrication of thin Molybdenum backed target using rolling method.

A successful attempt was made to fabricate a thin foil of natural Mo target on a thick Au backing with Indium in between to improve adhesion between the foils. Rolling at elevated temperature was considered to fabricate Mo foil while gold foil was fabricated employing conventional rolling technique. The heating of Mo foil under natural environment lead to the oxidation or carbonization on foil surface which was confirmed through Energy Dispersive X-ray Spectroscopy (EDS) measurements. Indium of thickness ∼86µg/cm2 was evaporated on Mo foil to improve adhesion between Mo and Au foils. The characterization of fabricated thin Mo foil was done using the Energy Dispersive X-ray Spectroscopy (EDS) and the Scanning Electron microscope (SEM) techniques. Thickness measurement of the target (Mo-Au) was done using Energy Dispersive X-ray Fluorescence (EDXRF) technique, in the measurements the thickness of the Mo foil and of gold backing are found out to be 1.3 mg/cm2 and 9 mg/cm2 respectively.

Wilson's disease - a tricky diagnosis on the acute take.

Wilson's disease is a rare genetic disorder that affects copper metabolism in the body, leading to excess copper accumulation in various organs, including the liver and brain. It often presents to both primary and secondary care, with a combination of liver disease and neurological or psychiatric symptoms, but the presentation can be highly variable. Early recognition and treatment of Wilson's disease is important to prevent critical hepatic and neurological complications. In this case report, we describe the presentation of an 18-year-old male university student with a combination of dysphagia, tremors, and slurred speech, which progressed over several months. Through a series of investigations, the patient was diagnosed with Wilson's disease and received appropriate treatment. This report highlights the importance of considering Wilson's disease in patients with a wide range of symptoms and the need for a pragmatic approach to diagnosis, including routine and additional testing as necessary.

Global Health System Resilience during Encounters with Stressors - Lessons Learnt from Cancer Services during the COVID-19 Pandemic.

AIMS: The protracted COVID-19 pandemic has overwhelmed health systems globally, including many aspects of cancer control. This has underscored the multidimensional nature of cancer control, which requires a more comprehensive approach involving taking a wider perspective of health systems. Here, we investigated aspects of health system resilience in maintaining cancer services globally during the COVID-19 pandemic. This will allow for health systems to be resilient to different types of system stressors/shocks in the future, to allow cancer care to be maintained optimally. MATERIALS AND METHODS: Using the World Health Organization health system framework (capturing aspects of service delivery, health workforce, information, medical products, vaccines and technologies, financing and governance and leadership), we carried out a comparative analysis of the impact of COVID-19 and the synthesis of the findings in responses in cancer care in 10 countries/jurisdictions across four continents comprising a wide diversity of health systems, geographical regions and socioeconomic status (China, Colombia, Egypt, Hong Kong SAR, Indonesia, India, Singapore, Sri Lanka, UK and Zambia). A combination of literature and document reviews and interviews with experts was used. RESULTS: Our study revealed that: (i) underlying weaknesses of health systems before the pandemic were exacerbated by the pandemic (e.g. economic issues in low- and middle-income countries led to greater shortage of medication and resource constraints compounded by inadequacies of public financing and issues of engagement with stakeholders and leadership/governance); (ii) no universal adaptive strategies were applicable to all the systems, highlighting the need for health systems to design emergency plans based on local context; (iii) despite the many differences between health systems, common issues were identified, such as the lack of contingency plan for pandemics, inadequate financial policies for cancer patients and lack of evidence-based approaches for competing priorities of cancer care/pandemic control. CONCLUSION: We identified four key points/recommendations to enhance the resilient capacity of cancer care during the COVID-19 pandemic and other system stressors: (i) effective pandemic control approaches in general are essential to maintain the continuity of cancer care during the emergency health crises; (ii) strong health systems (with sufficient cancer care resources, e.g. health workforce, and universal health coverage) are fundamental to maintain quality care; (iii) the ability to develop response strategies and adapt to evolving evidence/circumstances is critical for health system resilience (including introducing systematic, consistent and evidence-based changes, national support and guidance in policy development and implementation); (iv) preparedness and contingency plans for future public health emergencies, engaging the whole of society, to achieve health system resilience for future crises and to transform healthcare delivery beyond the pandemic.

Monitoring COVID-19 Cases and Vaccination in Indian States and Union Territories Using Unsupervised Machine Learning Algorithm.

The worldwide spread of the novel coronavirus originating from Wuhan, China led to an ongoing pandemic as COVID-19. The disease being a contagion transmitted rapidly in India through the people having travel histories to the affected countries, and their contacts that tested positive. Millions of people across all states and union territories (UT) were affected leading to serious respiratory illness and deaths. In the present study, two unsupervised clustering algorithms namely k-means clustering and hierarchical agglomerative clustering are applied on the COVID-19 dataset in order to group the Indian states/UTs based on the pandemic effect and the vaccination program from the period of March, 2020 to early June, 2021. The aim of the study is to observe the plight of each state and UT of India combating the novel coronavirus infection and to monitor their vaccination status. The research study will be helpful to the government and to the frontline workers coping to restrict the transmission of the virus in India. Also, the results of the study will provide a source of information for future research regarding the COVID-19 pandemic in India.

ARTIFICIAL INTELLIGENCE: CREATING NEW PARADIGMS IN THE MANAGEMENT OF NON-COMMUNICABLE DISEASES.

The role of Artificial Intelligence (AI) in medical science is growing immensely. Since AI contains features that can address both preventive and therapeutic aspects of non-communicable diseases (NCDs), it can potentially lessen the massive burden of morbidity and mortality associated with NCDs. AI can help in various ways in NCDs including predicting disease occurrence, monitoring, ensuring treatment and follow-up of patients. Low- and middle-income countries can harness the benefit of AI for the management of chronic diseases and effectively address challenges like manpower shortage, accessibility to health care, etc. However, AI needs to be used responsibly and rationally in NCDs for its maximum benefit.

Intense chorus waves are the cause of flux-limiting in the heart of the outer radiation belt.

Chorus waves play a key role in outer Van Allen electron belt dynamics through cyclotron resonance. Here, we use Van Allen Probes data to reveal a new and distinct population of intense chorus waves excited in the heart of the radiation belt during the main phase of geomagnetic storms. The power of the waves is typically ~ 2-3 orders of magnitude greater than pre-storm levels, and are generated when fluxes of ~ 10-100 keV electrons approach or exceed the Kennel-Petschek limit. These intense chorus waves rapidly scatter electrons into the loss cone, capping the electron flux to a value close to the limit predicted by Kennel and Petschek over 50 years ago. Our results are crucial for understanding the limits to radiation belt fluxes, with accurate models likely requiring the inclusion of this chorus wave-driven flux-limiting process, that is independent of the acceleration mechanism or source responsible for enhancing the flux.

Use of geographical information systems (GIS) in assessing ecological profile, fish community structure and production of a large reservoir of Himachal Pradesh.

The present study demonstrates the spatial analysis and mapping of fish and different measures of environmental parameters and fish diversity of Pong reservoir, Himachal Pradesh, using Kriging spatial interpolation methods for geographical information system mapping. Seasonal data on environmental parameters, potential fish habitat and fish diversity was collected from lentic (dam), lentic (reservoir), transitional and lotic zone of the reservoir.. Important environmental parameters like water temperature, dissolved oxygen, electrical conductivity, water depth and transparency showed variations across the different zones of the reservoir. The sediment of the reservoir was sandy clay loam in nature as per texture analysis. Fish species richness, Shannon index and evenness index showed a similarity of the lotic and lentic (reservoir) zones of the reservoir. Six potential fish breeding grounds were identified in the reservoir indicating high conservation significance. The analysis of data showed a declining trend in fish production from 456.9 tonnes during the decade 1976-1987 to 347.91 tonnes during 2009-2020. The factors like anthropogenic climate change, predation of a stocked fish juvenile by water birds, undersized fish stocking and unscientific management are the probable reasons for the decreasing fish production. The spatial variation pattern of the water spread area, environmental parameters, fish catch and potential fish breeding grounds depicted in the GIS platform can be used as an important information base by the policy makers for fisheries management. The stocking of large size fish as a stocking material and adequate protection of the potential fish breeding grounds are the key advisories for the sustainable enhancement of fisheries as well as conservation.

Driving Influences of the Doppler Flash Observed by SuperDARN HF Radars in Response to Solar Flares.

Sudden enhancement in high-frequency absorption is a well-known impact of solar flare-driven Short-Wave Fadeout (SWF). Less understood, is a perturbation of the radio wave frequency as it traverses the ionosphere in the early stages of SWF, also known as the Doppler flash. Investigations have suggested two possible sources that might contribute to it's manifestation: first, enhancements of plasma density in the D-and lower E-regions; second, the lowering of the F-region reflection point. Our recent work investigated a solar flare event using first principles modeling and Super Dual Auroral Radar Network (SuperDARN) HF radar observations and found that change in the F-region refractive index is the primary driver of the Doppler flash. This study analyzes multiple solar flare events observed across different SuperDARN HF radars to determine how flare characteristics, properties of the traveling radio wave, and geophysical conditions impact the Doppler flash. In addition, we use incoherent scatter radar data and first-principles modeling to investigate physical mechanisms that drive the lowering of the F-region reflection points. We found, (a) on average, the change in E- and F-region refractive index is the primary driver of the Doppler flash, (b) solar zenith angle, ray's elevation angle, operating frequency, and location of the solar flare on the solar disk can alter the ionospheric regions of maximum contribution to the Doppler flash, (c) increased ionospheric Hall and Pedersen conductance causes a reduction of the daytime eastward electric field, and consequently reduces the vertical ion-drift in the lower and middle latitude ionosphere, which results in lowering of the F-region ray reflection point.

Decreased mortality in coronavirus disease 2019 associated mucormycosis with aspirin use: a retrospective cohort study.

OBJECTIVE: Rhino-orbito-cerebral mucormycosis is a rapidly progressive disease with high mortality rates of about 60 per cent. The increasing incidence of rhino-orbito-cerebral mucormycosis in coronavirus disease 2019 patients in India and worldwide has become a matter of concern owing to the case fatality rate. This study explored the use of low dose aspirin in decreasing the mortality rate of coronavirus disease 2019 associated mucormycosis. METHOD: This was a retrospective observational study. Patients suffering from post-coronavirus disease 2019 mucormycosis were included in the study. Each patient was treated with surgical debridement and systemic amphotericin B. Low dose aspirin was added, and mortality rates were compared with the patients who did not receive aspirin. RESULTS: The demographic data and rhino-orbito-cerebral mucormycosis staging between the two groups were not significantly different. There was a statistically significant difference in mortality outcomes between the two groups (p = 0.029) and a 1.77 times higher risk of dying for patients not receiving aspirin. Kaplan-Meier survival indicated that patients receiving aspirin had better survival rates (p = 0.04). CONCLUSION: Low dose aspirin improves survival rates in coronavirus disease 2019 associated mucormycosis.

Development and evaluation of onion bulb descaler for removal and collection of surface dry peel.

Onion bulbs contain outer papery dry peel which is rich with industrially important high-value compounds. Removal of dry peel/scale of onion is the common practice during bulb processing, storage and marketing. A conventional manual method of scale removal involves huge labour, drudgery and means of environmental pollution. An onion descaler machine has been therefore developed to mechanize this operation, reduce drudgery and effectively collect the dry scales for industrial use. The operating parameters of the developed machine were optimized for its best performance using RSM. During optimization study, roller speed, roller slope and hopper opening were taken as independent variables. The performance of the machine was evaluated through descaling efficiency and descaling loss. During experimentation, descaling efficiency and descaling loss were obtained in the range of 35.92-98.55% and 0.82-9.07%. The optimum performance of the machine was obtained at 450 rpm roller speed, 2% roller slope and 380 mm of the hopper opening with maximum descaling efficiency (88.29%) and minimum descaling loss (3.65%). The optimization of the onion descaler parameters and their statistical relation provided the necessary information on the combination of material-machine alignment, and design parameters for enhanced descaling efficiency. Supplementary Information: The online version contains supplementary material available at 10.1007/s13197-021-05264-5.

Impact of plasma glucose and duration of type 2 diabetes mellitus on SYNTAX Score II in patients suffering from non ST-elevation myocardial infarction.

Aim    The objective was to assess the correlation of fasting plasma glucose (FPG), HbA1c, and the duration of type 2 diabetes mellitus (T2DM) with SYNTAX score (SS) II in patients with non-ST elevation myocardial infarction (NSTEMI).Material and methods    FPG and HbA1C were measured in 398 patients presenting with NSTEMI at admission. SS II was calculated using an online calculator. Patients were stratified according to SS II (≤21.5, 21.5-30.6, and ≥30.6), defined as SS II low, mid, and high, respectively.Results    37.7 % of subjects were diabetic. Correlations of FPG (R=0.402, R2=0.162, p<0.001) and HbA1c (R=0.359, R2=0.129, p<0.001) with SS II were weak in the overall population. Duration of T2DM showed very strong correlation with SS II (R=0.827, R2=0.347). For the prediction of high SS II in the study population, FPG≥98.5 mg / dl demonstrated a sensitivity of 58 % and a specificity of 60 %, and HbA1c ≥6.05 demonstrated a sensitivity of 63 % and a specificity of 69 %. Duration of T2DM (adjusted odds ratio (OR): 1.182; 95 % confidence interval (CI): 1.185-2.773) and FPG (OR: 0.987; 95 % CI: 0.976-0.9959) were significantly associated with high SS II after controlling for other risk factors. Duration of T2DM (Beta=0.439) contributed strongly to variance of SS II, whereas HbA1c (Beta=0.063) contributed weakly.Conclusion    Duration of T2DM is a very important risk factor for severity of coronary artery disease.

Molecular simulation of linear octacosane via a CG10 coarse grain scheme.

Following our previous work on the united-atom simulation on octacosane (C28H58) (Dai et al., Phys. Chem. Chem. Phys., 2021, 23, 21262-21271), we developed a coarse grain scheme (CG10), which is able to reproduce the pivotal phase characteristics of octacosane with highly improved computational efficiency. The CG10 octacosane chain was composed of 10 consecutive beads, maintaining the fundamental zigzag chain morphology. When the potential functions were set up and the coefficients were parameterized, our CG10 models yielded solid phase diagrams and transitions during an annealing process. We also detected the melting point by various means: direct observation, bond order, density tracking, and an enthalpy plot. Furthermore, our CG10 successfully reproduced the liquid density with only 2% underestimation, indicating its applicability across the solid and liquid phases. Therefore, with the ability to reproduce critical structure and property characteristics, our CG10 scheme provides an effective means of numerically modelling octacosane with highly improved computational efficiency.

Interactions between poloxamer, PEOx-PPOy-PEOx, and non-ionic surfactant, sucrose monolaurate: A study on potential allergenic effect using model phospholipid membrane.

Sugar-based surfactants are involved in skin related allergy cases in the past decade. Skin irritation starts with the interaction of the surfactant with the skin lipids leading to lipid emulsification and eventual barrier damage. Polymers or co-surfactants can be used to mitigate the allergenic effect but the mechanism of formulation mildness on skin remains unclear. We have used the quartz crystal microbalance (QCM) together with dissipative particle dynamics (DPD) simulation, small angle x-ray scattering (SAXS) as well as cell viability tests to decipher the interactions between poloxamers and sucrose monolaurate (SML), and how these interactions could prevent the disruption of a model supported phospholipid bilayer (SLB). Poloxamer addition to the SML solution can delay or totally prevent the disruption of the SLB depending on poloxamer type and concentration. Poloxamer P407 (Pluronic® F127) delays the onset of disruption while poloxamer P188 (Pluronic® F68) does not preserve the bilayer integrity even at high concentration of up to 15% w/w. Preservation of the SLB is likely due to the differences in the aggregates formation between SML-F127 and SML-F68 mixtures with corresponding retarded motion of SML micelles through the SML-F127 polymer matrix that improved cell viability.

Migrated and Impacted Foreign Body of Retropharyngeal Space: A Case Report.

Foreign body upper aerodigestive tract is a common presentation but foreign body migrating into retropharyngeal space is not only uncommon, but its management also differs and is challenging too. Here we present a case of a foreign body migrating into the retropharyngeal space which was removed intraorally. A 28- year old male patient presented with complaints of pain while swallowing following consumption of sausage and pork two days earlier to the onset of symptoms. X-Ray Neck AP and lateral view were done which revealed a thin metallic foreign body at the level of the T4 vertebra. Upper gastrointestinal endoscopy and rigid esophagoscopy were done in which a foreign body was not visualized in the esophageal lumen. NCCT neck was done which gave precise location and was removed intraorally with the patient in Rose position. A repeat x-ray was done on the 5th day which revealed no foreign body, the patient was discharged on the 7th day. Although the upper aerodigestive tract foreign body is common, foreign body migrating to the posterior pharyngeal wall or into the retropharyngeal space is not common and it is difficult to remove a migrated foreign body many cases requiring open procedures, thoracoscopy, thoracotomy.

Interacting Genetic Lesions of Melanoma in the Tumor Microenvironment: Defining a Viable Therapy.

Melanoma is the most aggressive form of skin cancer with an estimated 106,110 newly diagnosed cases in the United States of America in 2021 leading to an approximated 7180 melanoma-induced deaths. Cancer typically arises from an accumulation of somatic mutations and can be associated with mutagenic or carcinogenic exposure. A key characteristic of melanoma is the extensive somatic mutation rate of 16.8 mutations/Mb, which is largely attributed to UV exposure. Bearing the highest mutational load, many of them occur in key driver pathways, most commonly the BRAFV600E in the mitogen-activated protein kinase (MAPK) pathway. This driver mutation is targeted clinically with FDA-approved therapies using small molecule inhibitors of oncogenic BRAFV600E and MEK, which has greatly expanded therapeutic intervention following a melanoma diagnosis. Up until 2011, therapeutic options for metastatic melanoma were limited, and treatment typically fell under the spectrum of surgery, radiotherapy, and chemotherapy.Attributed to the extensive mutation rate, as well as having the highest number of neoepitopes, melanoma is deemed to be extremely immunogenic. However, despite this highly immunogenic nature, melanoma is notorious for inducing an immunosuppressive microenvironment which can be relieved by checkpoint inhibitor therapy. The two molecules currently approved clinically are ipilimumab and nivolumab, which target the molecules CTLA-4 and PD-1, respectively.A plethora of immunomodulatory molecules exist, many with redundant functions. Additionally, these molecules are expressed not only by immune cells but also by tumor cells within the tumor microenvironment. Tumor profiling of these cell surface checkpoint molecules is necessary to optimize a clinical response. The presence of immunomodulatory molecules in melanoma, using data from The Cancer Genome Atlas and validation of expression in two model systems, human melanoma tissues and patient-derived melanoma cells, revealed that the expression levels of B and T lymphocyte attenuator (BTLA), TIM1, and CD226, concurrently with the BRAFV600E mutation status, significantly dictated overall survival in melanoma patients. These molecules, along with herpesvirus entry mediator (HVEM) and CD160, two molecules that are a part of the HVEM/BTLA/CD160 axis, had a higher expression in human melanoma tissues when compared to normal skin melanocytes and have unique roles to play in T cell activation. New links are being uncovered between the expression of immunomodulatory molecules and the BRAFV600E genetic lesion in melanoma. Small molecule inhibitors of the MAPK pathway regulate the surface expression of this multifaceted molecule, making BTLA a promising target for immuno-oncology to be targeted in combination with small molecule inhibitors, potentially alleviating T regulatory cell activation and improving patient prognosis.

Molecular dynamics simulation of octacosane for phase diagrams and properties via the united-atom scheme.

We used the united-atom scheme to build three types of crystalline structures for octacosane (C28H58) and carried out molecular dynamics simulations to investigate their phase properties. By gradually heating the three polymorphs, we managed to reproduce the sequence of experimentally reported crystalline phases and rotator phases. By studying the system density, molecule morphology, chain tilt angle and cell anisotropy, we hypothesized three mechanisms behind the observed system deformations and phase transformations during the annealing process. Furthermore, our model successfully predicted the melting temperature and heat of fusion. We also reproduced the characteristics of the rotator phases and the liquid phase, validating the transferability of the united-atom scheme among the different condensed phases of octacosane. Our methodology represents an effective and efficient means of numerical study for octacosane and may be used for other members of the n-alkane family.