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Trajectory sampling and finite-size effects in first-principles stopping power calculations

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npj Computational Materials 2023年第1期9卷 238-246页

作者： Alina Kononov Thomas W.Hentschel Stephanie B.Hansen Andrew D.Baczewski Center for Computing Research Sandia National LaboratoriesAlbuquerqueNMUSA School of Applied&Engineering Physics Cornell UniversityIthacaNYUSA Pulsed Power Sciences Center Sandia National LaboratoriesAlbuquerqueNMUSA

Real-time time-dependent density functional theory(TDDFT)is presently the most accurate available method for computing electronic stopping powers from first ***,obtaining application-relevant results often involves either costly averages over multiple calculations or ad hoc selection of a representative ion *** consider a broadly applicable,quantitative metric for evaluating and optimizing trajectories in this *** methodology enables rigorous analysis of the failure modes of various common trajectory choices in crystalline *** randomly selecting trajectories is common practice in stopping power calculations in solids,we show that nearly 30%of random trajectories in an FCC aluminum crystal will not representatively sample the material over the time and length scales feasibly simulated with TDDFT,and unrepresentative choices incur errors of up to 60%.We also show that finite-size effects depend on ion trajectory via“ouroboros”effects beyond the prevailing plasmon-based interpretation,and we propose a cost-reducing scheme to obtain converged results even when expensive core-electron contributions preclude large *** work helps to mitigate poorly controlled approximations in first-principles stopping power calculations,allowing 1–2 order of magnitude cost reductions for obtaining representatively averaged and converged results.

关键词： size prevailing selecting

Comparison of TRMM and Water District Rain Rates over new mexico

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Advances in Atmospheric Sciences 2006年第1期23卷 1-13页

作者： Long S. CHIU Zhong LIU Jearanai VONGSAARD Stanley MORAIN Amy BUDGE Paul NEVILLE Chandra BALES NASA/Goddard Space Flight Center Distributed Active Archive Center Greenbelt Maryland 20771 USA Center for Earth Observing and Space Research School of Computational Sciences George Mason University Fairfax Virginia 22030-4444 USA Earth Data Analysis Center University of New Mexico Albuquerque New Mexico 87131 USA Thai Royal Military Academy Bangkok Thailand

This paper compares monthly and seasonal rain rates derived from the Version 5 （V5） and Version 6 （V6） TRMM Precipitation Radar （TPR, TSDIS reference 2A25）, TRMM Microwave Imager （TMI, 2A12）, TRMM Combined Instrument （TCI, 2B31）, TRMM calibrated IR rain estimates （3B42） and TRMM merged gauge and satellite analysis （3B43） algorithms over new mexico （nm） with rain gauge analyses provided by the new mexico water districts （WD）. The average rain rates over the nm region for 1998- 2002 are 0.91 mm d^-1 for WD and 0.75, 1.38, 1.49, 1.27, and 1.07 mm d^-1 for V5 3B43, 3B42, TMI, PR and TCA; and 0.74, 1.38, 0.87 and 0.97 mm d^-1 for V6 3B43, TMI, TPR and TCA, respectively. Comparison of V5 3B43 with WD rain rates and the daily TRMM mission index （TPR and TMI） suggests that the low bias of V5 3B43 for the wet months （summer to early fall） may be due to the non-inclusion of some rain events in the operational gauge analyses that. are used in the production of V5 3B43. Correlation analyses show that the WD rain rates vary in phase, with higher correlation between neighboring WDs. High temporal correlations （〉0.8） exist between WD and the combined algorithms （3B42, 3B43 and TCA for both V5 and V6） while satellite instrument algorithms （PR, TMI and TCI） are correlated best among themselves at the monthly scale. Paired t-tests of the monthly time series show that V5 3B42 and TMI are statistically different from the WD rain rates while no significant difference exists between WD and the other products. The agreements between the TRMM satellite and WD gauge estimates are best for the spring and fall and worst for winter and summer. The reduction in V6 TMI （-7.4%） and TPR （-31%） rain rates （compared to V5） results in better agreement between WD estimates and TMI in winter and TPR during summer.

关键词： satellite precipitation TRMM Water District new mexico surface rain

Effect of application rate and irrigation on the movement and dissipation of indaziflam

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Journal of Environmental Sciences 2017年第1期29卷 111-119页

作者： Amir M.Gonzalez-Delgado Manoj K.Shukla Jamshid Ashigh Russ Perkins Plant and Environmental Sciences Department New Mexico State UniversityLas CrucesNM 88003-8003USA Department of Entomology Plant Pathology and Weed ScienceNew Mexico State UniuersityLas CrucesNM 88003-8003USA Bayer CropScience LP Field Development-SouthernIdalouTX 79329USA

Indaziflam is a new preemergence herbicide for the control of annual grass and broadleaf weeds in various cropping systems including pecan *** objectives of this study were to（1） determine the mobility and dissipation of indaziflam and（2） evaluate herbicide efficacy in a flood-irrigated pecan orchard in southern new mexico,*** was applied at 0,35.5,and 73.1 g/ha in areas with（impacted） and without（unimpacted） tree injury *** samples were collected at 0-15,15-30,and 30-46 cm depths 25,63,90,and 125 days after the first herbicide *** soil samples were collected 4,30,and 55 days after the second *** was detected in soil samples collected at each depth,suggesting movement with irrigation *** concentrations decreased with increasing soil depth and *** mass recoveries were greater in the unimpacted area than in the impacted area after the first and second *** half-lives of indaziflam in the soil ranged from 30 to 85 days for total indaziflam recovered from the entire soil profile after the first and second applications in both *** percent weed control was similar in the impacted and unimpacted areas for both rates of indaziflam on 25 and 53 days after application;however,on 90 days after the application,percent weed control was lower in the impacted than unimpacted area.

关键词： Indaziflam Half-life Sorption Soil properties Dissipation Persistence

Succinate dehydrogenase in Parkinson＇s disease

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Frontiers in Biology 2017年第3期12卷 175-182页

作者： Mohammad Jodeiri Farshbaf Department of Biology New Mexico State University Las Cruces NM 88003 USA

BACKGROUND： The prevalence of neurodegenerative disorders such as Parkinson＇s disease （PD） is increased by age. Alleviation of their symptoms and protection of normal neurons against degeneration are the main aspects of the researches to establish novel therapeutic strategies. Many studies have shown that mitochondria as the most important organelles in the brain which show impairment in PD models. Succinate dehydrogenase （SDH） as a component of the oxidative phosphorylation system in mitochondria connects Krebs cycle to the electron transport chain. Dysfunction or inhibition of the SDH can trigger mitochondrial impairment and disruption in ATP generation. Excessive in lipid synthesis and induction of the excitotoxicity as inducers in PD are controlled by SDH activity directly and indirectly. On the other hand, mutation in subunits of the SDH correlates with the onset of neurodegenerative disorders. Therefore, SDH could behave as one of the main regulators in neuroprotection. OBJECTIVE： In this review we will consider contribution of the SDH and its related mechanisms in PD. METHODS： Pubmed search engine was used to find published studies from 1977 to 2016. ＂Succinate dehydrogenase＂, ＂lipid and brain＂, ＂mitochondria and Parkinson＇s disease＂ were the main keywords for searching in the engine. RESULTS： Wide ranges of studies （59 articles） in neurodegenerative disorders especially Parkinson＇s disease like genetics of the Parkinson＇s disease, effects of the mutant SDH on cell activity and physiology and lipid alteration in neurodegenerative disorders have been used in this review. CONCLUSION： Mitochondria as key organelles in the energy generation plays crucial roles in PD. ETC complex in this organelle consists four complexes which alteration in their activities cause ROS generation and ATP depletion. Most of complexes are encoded by mtDNA while complex Ⅱ is the only part of the ETC which is encoded by nuclear genome. So, focusing on the SDH and related pathways which

关键词： Parkinson's disease mitochondria succinate dehydrogenase neuroprotection

The Application of the LDL Principle

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World Journal of Cardiovascular Diseases 2016年第5期6卷 109-125页

作者： David S. Schade Brendan Cavanaugh Barry Ramo R. Philip Eaton Division of Endocrinology DoIM School of Medicine University of New Mexico Albuquerque NM USA new mexico Heart Institute Albuquerque NM USA

The LDL Principle has recently been invoked to describe the observation that lowering the LDL cholesterol (by whatever means) results in a lowering of atherosclerotic cardiovascular events. The scientific basis of the LDL Principle dates back to the discovery that the LDL receptor is the prime determinant of the circulating LDL-c concentration. Since that time, major advances have been made at both the basic and clinical science level in our understanding of the pathogenesis and reversal of atherosclerosis. The incorporation of atherogenic lipoproteins plus inflammatory mediators into plaque formation permits the targeted intervention into preventing plaque rupture. In addition, genetic studies identifying individuals with unique phenotypes of either abnormally high or low LDL-c concentrations have provided insight into possible therapeutic modalities that have recently provided the physician with the tools necessary to apply the LDL Principle to achieve reversal of atherosclerosis. The epidemic of atherosclerotic cardiovascular disease has resulted in numerous randomized controlled intervention trials in an attempt to identify approaches to reduce ASCD morbidity and mortality. Recently published data indicate that circulating LDL-c levels of 50 mg/dl or less are not only physiologic at birth but also effective in greatly reducing cardiovascular disease. In addition, the recent availability of two PCSK9 inhibitors provides the primary care physician with the possibility of achieving this low level of LDL-c even in statin intolerant patients. The widespread availability of the coronary artery calcium scan plus the inclusion of traditional cardiovascular risk factors in risk assessment has enabled the physician to readily identify asymptomatic individuals at high risk for cardiovascular events. Aggressively applying the LDL Principle to these individuals has the potential of greatly reducing cardiovascular mortality. This review will document the scientific basis for

关键词： LDL Principle Atherosclerosis Myocardial Infarction Atherosclerosis Reversal LDL Cholesterol

Impact of metabolic dysfunction-associated steatotic liver disease on COVID-19 hospitalizations:A propensity-matched analysis of the United States

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World Journal of Virology 2024年第1期13卷 51-60页

作者： Abdullah Sohail Hassam Ali Pratik Patel Subanandhini Subramanium Dushyant Singh Dahiya Amir H Sohail Manesh Kumar Gangwani Sanjaya K Satapathy Department of Internal Medicine University of Iowa Roy J and Lucille A Carver College of MedicineIowaIA 52242United States Division of Gastroenterology and Hepatology East Carolina University/Brody School of MedicineGreenvilleNC 27858United States Department of Gastroenterology Mather Hospital/Hofstra University Zucker School of MedicineNY11777United States Department of Internal Medicine East Carolina University Brody School of MedicineGreenvilleNC 27834United States Division of Gastroenterology Hepatology&MotilityThe University of Kansas School of MedicineKansas CityKS 66160United States Department of Surgery University of New MexicoAlbuquerqueNM 87106United States Department of Internal Medicine The University of ToledoToledoOH 43606United States Section on Gastroenterology and Hepatology North Shore University Hospital and Long Island Jewish Medical CenterManhassetNY 11030United States

BACKGROUND Metabolic dysfunction-associated steatotic liver disease(MASLD),formally known as nonalcoholic fatty liver disease,is the most common chronic liver disease in the United *** with MASLD have been reported to be at a higher risk of developing severe coronavirus disease 2019(COVID-19)and ***,most studies are single-center studies,and nationwide data in the AIM To study the influence of MASLD on COVID-19 hospitalizations during the initial phase of the *** We retrospectively analyzed the 2020 National Inpatient Sample(NIS)database to identify primary COVID-19 hospitalizations based on an underlying diagnosis of MASLD.A matched comparison cohort of COVID-19 hospit-alizations without MASLD was identified from NIS after 1:N propensity score matching based on gender,race,and comorbidities,including hypertension,heart failure,diabetes,and *** primary outcomes included inpatient mortality,length of stay,and hospitalization *** outcomes included the prevalence of systemic *** A total of 2210 hospitalizations with MASLD were matched to 2210 hospitalizations without MASLD,with a good comorbidity ***,there was a higher prevalence of severe disease with more intensive care unit admissions(9.5%vs 7.2%,P=0.007),mechanical ventilation(7.2%vs 5.7%,P=0.03),and septic shock(5.2%vs 2.7%,P<0.001)in the MASLD cohort than in the non-MASLD ***,there was no difference in mortality(8.6%vs 10%,P=0.49),length of stay(5 d vs 5 d,P=0.25),and hospitalization costs(42081.5$vs 38614$,P=0.15)between the MASLD and non-MASLD *** The presence of MAFLD with or without liver cirrhosis was not associated with increased mortality in COVID-19 hospitalizations;however,there was an increased incidence of severe COVID-19 *** data(2020)predates the availability of COVID-19 vaccines,and many MASLD patients have since been *** will be interesting to see if these trends are

关键词： COVID-19 Metabolic dysfunction-associated steatotic liver disease Prevalence Hospital charges Inpatient resource utilization

A high-throughput data analysis and materials discovery tool for strongly correlated materials

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npj Computational Materials 2018年第1期4卷 138-146页

作者： Hasnain Hafiz Adnan Ibne Khair Hongchul Choi Abdullah Mueen Arun Bansil Stephan Eidenbenz John Wills Jian-Xin Zhu Alexander V.Balatsky Towfiq Ahmed Department of Physics Northeastern UniversityBostonMA 02119USA Department of Computer Science University of New MexicoAlbuquerqueNM 87131USA Theoretical Division Los Alamos National LaboratoryLos AlamosNM 87545USA The Information Science and Technology Institute Los Alamos National LaboratoryLos AlamosNM 87545USA Nordita KTH Royal Institute of Technology and Stockholm UniversityRoslagstullsbacken 23Stockholm SE-10691Sweden Department of Physics University of ConnecticutStorrsCT 06269USA Department of Mechanical Engineering Carnegie Mellon UniversityPittsburghPA 15213USA

Modeling of f-electron systems is challenging due to the complex interplay of the effects of spin–orbit coupling,electron–electron interactions,and the hybridization of the localized f-electrons with itinerant conduction *** complexity drives not only the richness of electronic properties but also makes these materials suitable for diverse technological *** this context,we propose and implement a data-driven approach to aid the materials discovery *** deploying state-of-the-art algorithms and query tools,we train our learning models using a large,simulated dataset based on existing actinide and lanthanide *** machine-learned models so obtained can then be used to search for new classes of stable materials with desired electronic and physical *** discuss the basic structure of our f-electron database,and our approach towards cleaning and correcting the structure data *** examples of the applications of our database include successful prediction of stable superstructures of double perovskites and identification of a number of physically-relevant trends in strongly correlated features of f-electron based materials.

关键词： database desired conduction

COVID-19 and Cardiovascular Disease—Two Pandemics, One Success

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World Journal of Cardiovascular Diseases 2023年第4期13卷 236-242页

作者： Robert Philip Eaton Barry Ramo Martin Hickey David S. Schade Division of General Internal Medicine University of New Mexico School of Medicine Albuquerque NM USA new Heart Fitness and Health Albuquerque NM USA new mexico State Senator Albuquerque NM USA

Background: COVID-19 has had a major impact on all facets of life in the United States. Its devastating effects have resulted in the mobilization of major resources, both at the national, state, and individual levels. This mobilization has resulted in vaccination, personal preventive measures, and new therapies to combat this illness. As a result, the rates of new infections, hospitalizations, and deaths have greatly diminished, minimizing the associated morbidity and mortality. Purpose: What has not been appreciated is that a more serious epidemic has continued unabated in the United States and the Western world. This article emphasizes the importance of a national effort to eradicate cardiovascular disease. Methods: Cardiovascular disease has caused more deaths than COVID-19 in almost all months since the COVID-19 epidemic was first recognized in December 2020. In fact, cardiovascular disease has caused more deaths than either all cancers combined or infections for the last two decades. The tragedy of this truth is that effective therapy is currently available for preventing and reversing cardiovascular disease at a very low cost. What is required is a concerted effort and commitment by all legislative and medical organizations to allocate the resources to abolish asymptomatic cardiovascular disease. Results: Recognition and mobilization of resources to combat this epidemic are much overdue with the resultant savings of lives and billions of dollars. It is past time for the medical establishment to support the national identification of asymptomatic cardiovascular disease and initiate treatment before patients become symptomatic with this deadly disease. Conclusion: The national experience with COVID-19 has demonstrated what can be accomplished when a national concerted effort is made to address a devastating medical epidemic. This commitment is not only feasible for cardiovascular disease, but is also necessary for the benefit of all people in the world.

关键词： Epidemic Cardiovascular COVID-19 Heart Attack Death Rate

The Rationale for a Different Approach to Preventing Cardiovascular Disease

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World Journal of Cardiovascular Diseases 2019年第7期9卷 489-510页

作者： David S. Schade Barry Ramo S. Scott Obenshain Ron Schrader R. Philip Eaton Division of Endocrinology Department of Internal Medicine University of New Mexico Health Sciences Center Albuquerque NM USA new Heart Fitness and Health Albuquerque NM USA Department of Pediatrics University of New Mexico Health Sciences Center Albuquerque NM USA Department of Mathematics University of New Mexico Albuquerque NM USA

The Problem: We have previously suggested that an alternative approach to preventing cardiovascular disease is necessary because atherosclerotic cardiovascular disease (ASCVD) has been increasing for the last 50 years and has now reached epidemic status. Since the year 2000, approximately 600,000 heart attacks and ASCVD related deaths have occurred annually in the United States. It is the most common cause of death in the U.S., more than all cancers combined. The financial costs are staggering, amounting to 555 billion dollars per year in direct and indirect costs. Outlook for an improvement in these statistics is not encouraging as the U.S. population continues to become more obese and to develop diabetes. The Question: Why is ASCVD continuing to be a major challenge to healthcare providers when the pathogenesis is known and inexpensive preventative treatment is available? The reasons are multiple and complex. First, present financial reimbursement policies of healthcare organizations reward treatment of a disease and its complications instead of preventing the disease. Second, professional guidelines and treatment goals are often too complex, subject to interpretation, and time-consuming to be useful in the clinical setting. Third, no specific follow-up of patients at risk for ASCVD is recommended when the risk assessment changes. Fourth, many expensive cardiovascular diagnostic tests are utilized without meeting appropriate guidelines for their use. Fifth, treatment of individuals without first proving the presence of disease results in poor adherence to therapy. The Solution: This article describes the rationale for a new approach to the prevention of ASCVD in asymptomatic individuals. It is based upon preventing ASCVD by identifying all asymptomatic individuals with subclinical disease before an ASCVD event occurs. It recommends that all adults be screened for ASCVD on or before the age of 50 using a non-invasive atherosclerosis specific coronary artery calcium

关键词： Cardiovascular Disease Preventing ASCVD