Computer Simulation of Polymer Conformation. II. Distribution Function for Polymers with Excluded Volume

Numerical distributions of end-to-end distances were generated by a Monte Carlo method for hard-sphere off-lattice polymers of length N = 20, 40, 60, 80, 98, and 298 atoms. Comparison by xz tests against five recently proposed theoretical distribution functions showed that for N = 80 and N = 98, the data could be described, with 95% confidence, by the equation f(r) = exp[ -(ar2 + br + c)], where a and b are fitted parameters and c is a normalization constant. For N = 298, limitations of sample size lead to lower confidence limits (about 80%), but good fit. The above equation, and not its gaussian counterpart exp( -cr^2), is probably the limiting distribution function. The function accurately predicts the 1st through 12th observed moments at all chain lengths

Efficient Computer Simulation of Polymer Conformation. I. Geometric Properties of the Hard-Sphere Model

A system of efficient computer programs has been developed for simulating the conformations of macromolecules. The conformation of an individual polymer is defined as a point in conformation space, whose mutually orthogonal axes represent the successive dihedral angles of the backbone chain. The statistical-mechanical average of any property is obtained as the usual configuration integral over this space. A Monte Carlo method for estimating averages is used because of the impossibility of direct numerical integration. Monte Carlo corresponds to the execution of a Markoffian random walk of a representative point through the conformation space. Unlike many previous Monte Carlo studies of polymers, which sample conformation space indiscriminately, importance sampling increases efficiency because selection of new polymers is biased to reflect their Boltzmann probabilities in the canonical ensemble, leading to reduction of sampling variance and hence to greater accuracy! in given computing time. The simulation is illustrated in detail. Overall running time is proportional to n^(5/4), where n is the chain length. Results are presented for a hard-sphere linear polymer of n atoms, with free dihedral rotation, with n = 20-298. The fraction of polymers accepted in the importance sampling scheme, fA, is fit to a Fisher-Sykes attrition relation, giving an effective attrition constant of zero. fA is itself an upper bound to the partition function, Q, relative to the unrestricted walk. The mean-squared end-to-end distance and radius of gyration exhibit the expected exponential dependence, but with exponent for the radius of gyration significantly greater than that of the end-to-end distance. The 90% confidence limits calculated for both exponents did not include either 6/5 or 4/3, the lattice and zero-order perturbation values, respectively. A self-correcting scheme for generating coordinates free of roundoff error is given in an Appendix

Efficient Computation of Polymer Conformation Energy

Calculation of intramolecular energy of a polymer due to interactions of non-bonded atoms can be speeded up using simple geometric inequalities. This "zippering" method reduces time dependence of computation from n^2 to n^1.25, where n is the chain length. This technique is especially useful in applications of the pivot algorithm

Ignoring Puff Counts: Another Shortcoming of the Federal Trade Commission Cigarette Testing Programme

OBJECTIVES; To examine reasons behind the failure of the Federal Trade Commission (FTC) to preserve puff count information from standard cigarette testing and to elucidate the importance of puff count to overall tar yields.METHODS; We reviewed industry documents on origins of the FTC test and data sets provided by the Tobacco Institute Testing Laboratory to the tobacco industry and FTC for reporting purposes.RESULTS; The majority of the tobacco industry argued for "dual reporting" of tar yields-both per cigarette and per puff. Despite a request from the Tobacco Institute in 1967 that puff count information be preserved, documents and recent communications with the FTC indicate that puff number data have not been maintained by the government. In contrast, for the cigarette industry, puff count data are a fundamental and routine part of testing and important to cigarette design. A sample of puff counts for cigarettes tested in 1996 (n = 471) shows that on average 100 mm cigarettes have 18% more puffs taken on them than do 85 mm cigarettes in standard tests (7.66 vs 9.03; p<0.01). The 10th percentile puff count is 6.8 and the 90th percentile is 8.8 for king size; the 10th percentile puff count is 8.2 and the 90th percentile is 10.0 for 100 mm cigarettes, indicating that puff counts can vary substantially among brands.CONCLUSIONS; The FTC has failed to seek or preserve puff count information that the industry finds important. Any standard test of tar and nicotine yields should at minimum preserve puff count information

The epidemiology of left-handedness in a hospital population

PURPOSE: We evaluated the association between left-handedness (LH) and age, education, cigarette smoking, alcohol consumption, and disease status in a case-control study of 8801 hospitalized patients with cancer and those with other conditions. METHODS: Subjects were interviewed in person using a structured questionnaire that contained detailed sections of lifestyle behaviors. RESULTS: The overall prevalences of LH were 7.6% among men and 6.5% among women. Among both sexes LH declined with increasing age (p > 0.05). After adjustment for age, the following associations were observed. Men had a higher risk of LH than women. The prevalence of LH was lower in ever-married subjects compared with never-married subjects (odds ratio [OR] for men, 0.7; 95% confidence intervals [CI], 0.5-0.9; for women, OR, 0.5; 95% CI, 0.3-0.9). Among men, the prevalence of LH was not associated with race, years of education, smoking status, or levels of alcohol consumption. The risk of LH was elevated in men diagnosed with fractures as compared with all other male patients (OR, 2.4; 95% CI, 1.3-6.7). Among women, LH was not associated with race, smoking, or hormonal and reproductive factors, but LH was more common among female high-school and college graduates and among self-reported alcoholics. The odds ratio of LH was significantly lower in women with breast cancer (OR, 0.3; 95% CI, 0.1-0.7). CONCLUSIONS: The increased risk of serious injuries in LH IS not a result of higher alcohol use. Handedness might be an important factor in the safe use of industrial equipment

Use of Remote Sensing Data to Enhance NWS Storm Damage Toolkit

In the wake of a natural disaster such as a tornado, the National Weather Service (NWS) is required to provide a very detailed and timely storm damage assessment to local, state and federal homeland security officials. The Post ]Storm Data Acquisition (PSDA) procedure involves the acquisition and assembly of highly perishable data necessary for accurate post ]event analysis and potential integration into a geographic information system (GIS) available to its end users and associated decision makers. Information gained from the process also enables the NWS to increase its knowledge of extreme events, learn how to better use existing equipment, improve NWS warning programs, and provide accurate storm intensity and damage information to the news media and academia. To help collect and manage all of this information, forecasters in NWS Southern Region are currently developing a Storm Damage Assessment Toolkit (SDAT), which incorporates GIS ]capable phones and laptops into the PSDA process by tagging damage photography, location, and storm damage details with GPS coordinates for aggregation within the GIS database. However, this tool alone does not fully integrate radar and ground based storm damage reports nor does it help to identify undetected storm damage regions. In many cases, information on storm damage location (beginning and ending points, swath width, etc.) from ground surveys is incomplete or difficult to obtain. Geographic factors (terrain and limited roads in rural areas), manpower limitations, and other logistical constraints often prevent the gathering of a comprehensive picture of tornado or hail damage, and may allow damage regions to go undetected. Molthan et al. (2011) have shown that high resolution satellite data can provide additional valuable information on storm damage tracks to augment this database. This paper presents initial development to integrate satellitederived damage track information into the SDAT for near real ]time use by forecasters and decision makers

Handheld cellular telephones and risk of acoustic neuroma

The hypothesis that intracranial energy deposition from handheld cellular telephones causes acoustic neuroma was tested in an epidemiologic study of 90 patients and 86 control subjects. The relative risk was 0.9 (p _ 0.07) and did not vary significantly by the frequency, duration, and lifetime hours of use. In patients who used cellular telephones, the tumor occurred more often on the contralateral than ipsilateral side of the head. Further efforts should focus on potentially longer induction periods

An Extremely Compensatible Cigarette by Design: Documentary Evidence on Industry Awareness and Reactions to the Barclay Filter Design Cheating the Tar Testing System

BACKGROUND; The Barclay cigarette (Brown & Williamson) was introduced in 1980 in the USA in the most expensive launch in history. In the USA and around the world, Barclay was later determined to have a grooved filter design that was compromised by human smokers in the normal act of smoking, but that was measured as ultra-low tar using the standard tar testing protocol. OBJECTIVES; To evaluate whether Brown & Williamson knew of the compensatability of Barclay during the design process and before it was released; to evaluate initial responses of competing tobacco companies to Barclay, before complaints were made to the Federal Trade Commission in 1981.METHODS; Internet databases of industry documents (Tobacco Documents Online, Legacy Tobacco Documents Library, Brown & Williamson Litigation discovery website, Guildford and major company websites) were searched using key words, key dates, and targeted searches. Documents related specifically to the development, evaluation and release of the Barclay cigarette and related to the responses by competing tobacco companies were examined. RESULTS; Documents indicate the manufacturer was aware of Barclay design problems and was planning, before release, to respond to criticism. Competing companies quickly detected the filter groove stratagem and considered developing their own similar filter, but eventually backed off. CONCLUSION; The design problems with Barclay were readily understood by cigarette manufacturers, including the maker of Barclay, before official governmental evaluations occurred. Testing involving measured exposures to human smokers may in the end be crucial to identifying problems with novel cigarette designs

Exposure to fogger trucks and breast cancer incidence in the Long Island Breast Cancer Study Project: a case-control study

Background: Few studies have supported an association between breast cancer and DDT, usually assessed with biomarkers that cannot discern timing of exposure, or differentiate between the accumulation of chronic low-dose versus acute high-dose exposures in the past. Previous studies suggest that an association may be evident only among women exposed to DDT during biologically susceptible windows, or among those diagnosed with estrogen receptor/progesterone receptor-positive (ER+PR+) breast cancer subtypes. Self-reported acute exposure to a fogger truck, which sprayed DDT prior to 1972, was hypothesized to increase the risk of breast cancer, particularly among women exposed at a young age or diagnosed with ER+PR+ breast cancer. Methods: We examined these possibilities in the Long Island Breast Cancer Study Project (LIBCSP) (1,508 cases, 1,556 controls), which included exposure assessment by structured questionnaire and serum samples collected between 1996–1998, using adjusted logistic and polytomous regression to estimate ORs and 95% CIs. Results: Women with ER+PR+ breast cancer had a 44% increased odds of ever seeing a pre-1972 fogger truck compared to other subtypes (OR = 1.44; 95% CI 1.08-1.93). However, there was little variation in the observed increase in breast cancer risk when considering all women who reported seeing a pre-1972 fogger truck at their residence (OR = 1.16; 95% CI 0.98, 1.37), or during hypothesized susceptible windows. Self-reported acute exposure was not correlated with serum concentrations, a biomarker of long-term exposure. Conclusions: These findings support the hypothesis that seeing a fogger truck, a proxy measure for acute DDT exposure, may be associated with ER+PR+ tumors, the most commonly diagnosed breast cancer subtype among American women